Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Oct-2013 ****************************************** Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recalc=10,calcfc,maxstep=40) hf/3-21g geom =connectivity ---------------------------------------------------------------------- 1/8=40,10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=10/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/8=40,10=4,18=10,22=1,42=50,44=3,71=10/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/8=40,18=10,22=1,42=50,44=3,71=10/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41242 -0.00004 0.27751 H -1.8042 -0.00013 1.2795 H -0.8235 1.27886 -1.31737 H -1.30077 2.12578 0.1992 C -0.97711 1.20639 -0.25661 C -0.97709 -1.20632 -0.25675 H -1.30034 -2.12585 0.19903 H -0.82264 -1.27871 -1.31736 C 1.41243 -0.00006 -0.2775 H 1.80426 -0.00015 -1.27947 H 0.8226 -1.27874 1.31735 H 1.30033 -2.12586 -0.19904 C 0.97708 -1.20633 0.25675 C 0.97712 1.20639 0.2566 H 1.30081 2.12576 -0.1992 H 0.82348 1.27887 1.31736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic every 10 predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412424 -0.000042 0.277506 2 1 0 -1.804200 -0.000133 1.279503 3 1 0 -0.823497 1.278864 -1.317366 4 1 0 -1.300772 2.125778 0.199197 5 6 0 -0.977110 1.206393 -0.256609 6 6 0 -0.977094 -1.206320 -0.256752 7 1 0 -1.300339 -2.125851 0.199034 8 1 0 -0.822643 -1.278712 -1.317362 9 6 0 1.412431 -0.000056 -0.277496 10 1 0 1.804258 -0.000151 -1.279472 11 1 0 0.822597 -1.278735 1.317352 12 1 0 1.300332 -2.125860 -0.199039 13 6 0 0.977076 -1.206333 0.256747 14 6 0 0.977117 1.206386 0.256604 15 1 0 1.300809 2.125762 -0.199202 16 1 0 0.823480 1.278871 1.317356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 H 2.127452 3.056361 0.000000 4 H 2.130190 2.437211 1.801393 0.000000 5 C 1.389339 2.121184 1.074269 1.076004 0.000000 6 C 1.389263 2.121101 2.706406 3.378688 2.412713 7 H 2.130208 2.437205 3.757517 4.251629 3.378748 8 H 2.127544 3.056456 2.557576 3.757541 2.706437 9 C 2.878860 3.573648 2.777830 3.479637 2.676913 10 H 3.573685 4.423723 2.922740 4.043173 3.199688 11 H 2.776987 2.921698 4.024013 4.165294 3.448501 12 H 3.479259 4.042638 4.165747 5.000076 4.036579 13 C 2.676804 3.199444 3.449072 4.036690 3.147002 14 C 2.676903 3.199646 2.392665 2.457103 2.020493 15 H 3.479645 4.043152 2.545624 2.631909 2.457122 16 H 2.777800 2.922668 3.107136 2.545580 2.392644 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074239 1.801470 0.000000 9 C 2.676814 3.479254 2.777020 0.000000 10 H 3.199487 4.042660 2.921774 1.075864 0.000000 11 H 2.392057 2.544621 3.106209 2.127549 3.056457 12 H 2.456736 2.630960 2.544667 2.130203 2.437194 13 C 2.020510 2.456718 2.392080 1.389264 2.121102 14 C 3.147003 4.036573 3.448509 1.389339 2.121184 15 H 4.036697 5.000078 4.165306 2.130186 2.437201 16 H 3.449066 4.165739 4.024014 2.127456 3.056360 11 12 13 14 15 11 H 0.000000 12 H 1.801470 0.000000 13 C 1.074239 1.075995 0.000000 14 C 2.706453 3.378749 2.412719 0.000000 15 H 3.757555 4.251622 3.378691 1.076006 0.000000 16 H 2.557606 3.757530 2.706422 1.074269 1.801393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5896476 4.0339023 2.4712993 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7498579749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322258 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03221 -0.95525 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50789 -0.50754 -0.50302 Alpha occ. eigenvalues -- -0.47893 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14416 0.20673 0.27998 0.28794 0.30965 Alpha virt. eigenvalues -- 0.32791 0.33101 0.34111 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38815 0.41871 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57363 0.87996 0.88833 0.89377 Alpha virt. eigenvalues -- 0.93608 0.97942 0.98262 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12136 1.14691 1.20029 Alpha virt. eigenvalues -- 1.26116 1.28950 1.29577 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40629 1.41960 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48818 1.61274 1.62747 1.67666 Alpha virt. eigenvalues -- 1.77724 1.95831 2.00058 2.28263 2.30783 Alpha virt. eigenvalues -- 2.75358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303606 0.407695 -0.049708 -0.044482 0.438389 0.438566 2 H 0.407695 0.468787 0.002275 -0.002382 -0.042396 -0.042409 3 H -0.049708 0.002275 0.474422 -0.024095 0.397053 0.000556 4 H -0.044482 -0.002382 -0.024095 0.471811 0.387624 0.003383 5 C 0.438389 -0.042396 0.397053 0.387624 5.372905 -0.112731 6 C 0.438566 -0.042409 0.000556 0.003383 -0.112731 5.373165 7 H -0.044480 -0.002378 -0.000042 -0.000062 0.003382 0.387628 8 H -0.049681 0.002274 0.001850 -0.000042 0.000561 0.397067 9 C -0.052711 0.000010 -0.006372 0.001084 -0.055788 -0.055802 10 H 0.000010 0.000004 0.000396 -0.000016 0.000220 0.000217 11 H -0.006387 0.000398 -0.000005 -0.000011 0.000461 -0.021007 12 H 0.001086 -0.000016 -0.000011 0.000000 0.000187 -0.010559 13 C -0.055804 0.000217 0.000459 0.000187 -0.018453 0.093171 14 C -0.055790 0.000220 -0.020978 -0.010556 0.093501 -0.018453 15 H 0.001085 -0.000016 -0.000562 -0.000291 -0.010555 0.000187 16 H -0.006373 0.000396 0.000956 -0.000562 -0.020980 0.000459 7 8 9 10 11 12 1 C -0.044480 -0.049681 -0.052711 0.000010 -0.006387 0.001086 2 H -0.002378 0.002274 0.000010 0.000004 0.000398 -0.000016 3 H -0.000042 0.001850 -0.006372 0.000396 -0.000005 -0.000011 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.000011 0.000000 5 C 0.003382 0.000561 -0.055788 0.000220 0.000461 0.000187 6 C 0.387628 0.397067 -0.055802 0.000217 -0.021007 -0.010559 7 H 0.471763 -0.024081 0.001086 -0.000016 -0.000565 -0.000292 8 H -0.024081 0.474344 -0.006386 0.000398 0.000960 -0.000565 9 C 0.001086 -0.006386 5.303601 0.407695 -0.049680 -0.044481 10 H -0.000016 0.000398 0.407695 0.468785 0.002274 -0.002378 11 H -0.000565 0.000960 -0.049680 0.002274 0.474345 -0.024081 12 H -0.000292 -0.000565 -0.044481 -0.002378 -0.024081 0.471764 13 C -0.010560 -0.021005 0.438565 -0.042409 0.397068 0.387628 14 C 0.000187 0.000461 0.438388 -0.042395 0.000561 0.003382 15 H 0.000000 -0.000011 -0.044483 -0.002382 -0.000042 -0.000062 16 H -0.000011 -0.000005 -0.049708 0.002275 0.001850 -0.000042 13 14 15 16 1 C -0.055804 -0.055790 0.001085 -0.006373 2 H 0.000217 0.000220 -0.000016 0.000396 3 H 0.000459 -0.020978 -0.000562 0.000956 4 H 0.000187 -0.010556 -0.000291 -0.000562 5 C -0.018453 0.093501 -0.010555 -0.020980 6 C 0.093171 -0.018453 0.000187 0.000459 7 H -0.010560 0.000187 0.000000 -0.000011 8 H -0.021005 0.000461 -0.000011 -0.000005 9 C 0.438565 0.438388 -0.044483 -0.049708 10 H -0.042409 -0.042395 -0.002382 0.002275 11 H 0.397068 0.000561 -0.000042 0.001850 12 H 0.387628 0.003382 -0.000062 -0.000042 13 C 5.373165 -0.112728 0.003383 0.000556 14 C -0.112728 5.372905 0.387624 0.397053 15 H 0.003383 0.387624 0.471812 -0.024095 16 H 0.000556 0.397053 -0.024095 0.474423 Mulliken charges: 1 1 C -0.225018 2 H 0.207321 3 H 0.223804 4 H 0.218410 5 C -0.433379 6 C -0.433440 7 H 0.218442 8 H 0.223861 9 C -0.225018 10 H 0.207323 11 H 0.223862 12 H 0.218441 13 C -0.433441 14 C -0.433381 15 H 0.218408 16 H 0.223805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017697 5 C 0.008835 6 C 0.008864 9 C -0.017695 13 C 0.008862 14 C 0.008832 APT charges: 1 1 C -0.373809 2 H 0.467416 3 H 0.401727 4 H 0.531852 5 C -0.980486 6 C -0.980067 7 H 0.531789 8 H 0.401578 9 C -0.373823 10 H 0.467430 11 H 0.401576 12 H 0.531791 13 C -0.980067 14 C -0.980488 15 H 0.531853 16 H 0.401726 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093608 5 C -0.046907 6 C -0.046699 9 C 0.093607 13 C -0.046700 14 C -0.046908 Electronic spatial extent (au): = 569.9415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3781 YY= -35.6384 ZZ= -36.8767 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4137 YY= 3.3260 ZZ= 2.0877 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0066 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0066 XXZ= -0.0004 XZZ= -0.0001 YZZ= -0.0005 YYZ= 0.0001 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6619 YYYY= -308.3068 ZZZZ= -86.4858 XXXY= 0.0003 XXXZ= -13.2327 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -2.6493 ZZZY= 0.0000 XXYY= -111.5100 XXZZ= -73.4609 YYZZ= -68.8248 XXYZ= 0.0000 YYXZ= -4.0256 ZZXY= 0.0000 N-N= 2.317498579749D+02 E-N=-1.001839776381D+03 KE= 2.312259300367D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.862 0.000 69.204 -7.392 0.000 45.877 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017152 -0.000029772 0.000037537 2 1 0.000006840 0.000000064 -0.000000669 3 1 0.000037232 -0.000024100 0.000017545 4 1 -0.000013940 -0.000014615 0.000003616 5 6 0.000045689 -0.000030450 -0.000011794 6 6 -0.000001332 0.000054017 -0.000005048 7 1 -0.000039947 0.000015565 -0.000009619 8 1 -0.000018449 0.000029329 -0.000001878 9 6 0.000017025 -0.000030445 -0.000036147 10 1 -0.000007919 0.000000040 -0.000000358 11 1 0.000019518 0.000029696 0.000002024 12 1 0.000039118 0.000014938 0.000009653 13 6 0.000001851 0.000055278 0.000004512 14 6 -0.000044904 -0.000030055 0.000011055 15 1 0.000012800 -0.000014935 -0.000003282 16 1 -0.000036429 -0.000024555 -0.000017149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055278 RMS 0.000024584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412423 0.006901 0.277506 2 1 0 -1.804185 0.002747 1.279509 3 1 0 -0.812966 1.276460 -1.314581 4 1 0 -1.300679 2.126891 0.201358 5 6 0 -0.999884 1.202904 -0.259829 6 6 0 -0.954319 -1.209805 -0.253532 7 1 0 -1.300437 -2.124744 0.196868 8 1 0 -0.833189 -1.281118 -1.320173 9 6 0 1.412430 0.006887 -0.277496 10 1 0 1.804243 0.002728 -1.279478 11 1 0 0.833145 -1.281141 1.320164 12 1 0 1.300429 -2.124753 -0.196873 13 6 0 0.954302 -1.209818 0.253526 14 6 0 0.999892 1.202897 0.259824 15 1 0 1.300718 2.126875 -0.201363 16 1 0 0.812948 1.276468 1.314570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 H 2.122703 3.055186 0.000000 4 H 2.124298 2.434731 1.805316 0.000000 5 C 1.374532 2.111122 1.073708 1.075603 0.000000 6 C 1.404363 2.131376 2.706903 3.385326 2.413148 7 H 2.136108 2.439691 3.753704 4.251637 3.372261 8 H 2.132389 3.057693 2.557664 3.761399 2.706008 9 C 2.878858 3.573639 2.764009 3.476302 2.692588 10 H 3.573675 4.423705 2.910912 4.042955 3.216090 11 H 2.790835 2.933518 4.024038 4.173680 3.467975 12 H 3.482607 4.042844 4.157399 5.000083 4.045826 13 C 2.661272 3.183112 3.429836 4.027566 3.146999 14 C 2.692579 3.216048 2.402211 2.479881 2.066191 15 H 3.476311 4.042935 2.535768 2.632385 2.479902 16 H 2.763978 2.910838 3.091283 2.535720 2.402188 6 7 8 9 10 6 C 0.000000 7 H 1.076926 0.000000 8 H 1.075863 1.797620 0.000000 9 C 2.661282 3.482603 2.790867 0.000000 10 H 3.183154 4.042867 2.933593 1.075872 0.000000 11 H 2.382569 2.554532 3.122186 2.132395 3.057693 12 H 2.433974 2.630501 2.554575 2.136103 2.439680 13 C 1.974827 2.433957 2.382591 1.404364 2.131377 14 C 3.147000 4.045822 3.467983 1.374533 2.111122 15 H 4.027574 5.000086 4.173693 2.124294 2.434721 16 H 3.429830 4.157391 4.024038 2.122708 3.055186 11 12 13 14 15 11 H 0.000000 12 H 1.797620 0.000000 13 C 1.075863 1.076926 0.000000 14 C 2.706024 3.372262 2.413154 0.000000 15 H 3.761414 4.251630 3.385328 1.075605 0.000000 16 H 2.557694 3.753718 2.706919 1.073708 1.805315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5895566 4.0330670 2.4709738 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7487207722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000001 0.000008 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620545438 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076167 0.003530228 0.000389542 2 1 -0.000042324 0.000133621 -0.000015230 3 1 0.000529909 -0.000184477 0.000513788 4 1 -0.000072620 -0.000104534 0.000013983 5 6 -0.012507483 -0.001259561 -0.002204535 6 6 0.012681597 -0.002285974 0.001539157 7 1 -0.000036219 0.000208726 -0.000175533 8 1 -0.000418864 -0.000038092 0.000250580 9 6 0.000076084 0.003529559 -0.000388167 10 1 0.000041254 0.000133575 0.000014210 11 1 0.000419995 -0.000037715 -0.000250428 12 1 0.000035328 0.000208087 0.000175552 13 6 -0.012681131 -0.002284491 -0.001539732 14 6 0.012508224 -0.001259207 0.002203929 15 1 0.000071565 -0.000104825 -0.000013649 16 1 -0.000529148 -0.000184921 -0.000513467 ------------------------------------------------------------------- Cartesian Forces: Max 0.012681597 RMS 0.003790600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006194 at pt 1 Maximum DWI gradient std dev = 0.061424782 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412414 0.013570 0.277924 2 1 0 -1.805527 0.005501 1.279345 3 1 0 -0.801344 1.273479 -1.310821 4 1 0 -1.302582 2.127805 0.202517 5 6 0 -1.022619 1.199936 -0.263133 6 6 0 -0.931417 -1.213528 -0.250204 7 1 0 -1.301363 -2.123437 0.194050 8 1 0 -0.841932 -1.282843 -1.321727 9 6 0 1.412421 0.013555 -0.277916 10 1 0 1.805560 0.005482 -1.279327 11 1 0 0.841905 -1.282861 1.321723 12 1 0 1.301342 -2.123449 -0.194055 13 6 0 0.931401 -1.213540 0.250200 14 6 0 1.022628 1.199928 0.263130 15 1 0 1.302611 2.127791 -0.202521 16 1 0 0.801339 1.273481 1.310813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 H 2.117755 3.053705 0.000000 4 H 2.118429 2.432424 1.808675 0.000000 5 C 1.360936 2.102109 1.073322 1.075244 0.000000 6 C 1.419875 2.142340 2.706849 3.392230 2.415221 7 H 2.141533 2.442217 3.748825 4.251250 3.366232 8 H 2.136590 3.058418 2.556667 3.764045 2.705080 9 C 2.879001 3.574956 2.748646 3.474493 2.708715 10 H 3.574976 4.425693 2.899096 4.044832 3.233878 11 H 2.802178 2.944583 4.020625 4.181397 3.486043 12 H 3.486270 4.044251 4.148201 5.001084 4.055916 13 C 2.645758 3.167961 3.409465 4.019644 3.147470 14 C 2.708707 3.233854 2.410312 2.504242 2.111868 15 H 3.474495 4.044819 2.526817 2.636491 2.504253 16 H 2.748625 2.899054 3.072712 2.526791 2.410298 6 7 8 9 10 6 C 0.000000 7 H 1.078033 0.000000 8 H 1.077485 1.793113 0.000000 9 C 2.645766 3.486274 2.802195 0.000000 10 H 3.167984 4.044268 2.944621 1.075848 0.000000 11 H 2.370745 2.563554 3.134188 2.136592 3.058417 12 H 2.411705 2.631481 2.563569 2.141532 2.442212 13 C 1.928859 2.411701 2.370753 1.419876 2.142340 14 C 3.147471 4.055916 3.486045 1.360937 2.102108 15 H 4.019648 5.001089 4.181400 2.118428 2.432420 16 H 3.409462 4.148200 4.020622 2.117757 3.053704 11 12 13 14 15 11 H 0.000000 12 H 1.793113 0.000000 13 C 1.077486 1.078032 0.000000 14 C 2.705091 3.366235 2.415226 0.000000 15 H 3.764056 4.251249 3.392233 1.075245 0.000000 16 H 2.556687 3.748835 2.706859 1.073321 1.808674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5882043 4.0306279 2.4695116 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7389901227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623959330 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088329 0.005366899 0.000912488 2 1 -0.000163985 0.000221910 -0.000039406 3 1 0.000784498 -0.000301988 0.001031742 4 1 -0.000349346 -0.000135512 -0.000062109 5 6 -0.022611220 -0.001445160 -0.004388136 6 6 0.022907420 -0.004020297 0.003104509 7 1 0.000127992 0.000409183 -0.000307996 8 1 -0.000504199 -0.000094899 0.000541309 9 6 0.000087610 0.005366826 -0.000913527 10 1 0.000163476 0.000221972 0.000039118 11 1 0.000504505 -0.000094828 -0.000541902 12 1 -0.000127902 0.000408819 0.000307817 13 6 -0.022907174 -0.004019572 -0.003102999 14 6 0.022611901 -0.001445515 0.004388009 15 1 0.000349045 -0.000135751 0.000062245 16 1 -0.000784293 -0.000302085 -0.001031160 ------------------------------------------------------------------- Cartesian Forces: Max 0.022907420 RMS 0.006817979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000022497 at pt 49 Maximum DWI gradient std dev = 0.048669143 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 0.62854 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412368 0.019199 0.278686 2 1 0 -1.808101 0.007698 1.278980 3 1 0 -0.790996 1.270696 -1.306242 4 1 0 -1.308287 2.128595 0.202370 5 6 0 -1.045557 1.198057 -0.266823 6 6 0 -0.908300 -1.217287 -0.246570 7 1 0 -1.300295 -2.121938 0.191623 8 1 0 -0.847043 -1.284434 -1.321302 9 6 0 1.412374 0.019185 -0.278678 10 1 0 1.808130 0.007678 -1.278964 11 1 0 0.847018 -1.284451 1.321297 12 1 0 1.300274 -2.121951 -0.191629 13 6 0 0.908284 -1.217298 0.246566 14 6 0 1.045566 1.198048 0.266820 15 1 0 1.308314 2.128581 -0.202374 16 1 0 0.790994 1.270697 1.306235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075791 0.000000 3 H 2.112899 3.051727 0.000000 4 H 2.113340 2.430454 1.810936 0.000000 5 C 1.349754 2.094740 1.072599 1.074742 0.000000 6 C 1.434879 2.153493 2.706792 3.399480 2.419326 7 H 2.145835 2.444496 3.743387 4.250554 3.361165 8 H 2.139862 3.058546 2.555788 3.766044 2.704457 9 C 2.879205 3.577414 2.734412 3.476063 2.726042 10 H 3.577430 4.429469 2.889881 4.050270 3.253453 11 H 2.809158 2.953150 4.014452 4.188821 3.502401 12 H 3.487714 4.044761 4.138336 5.002696 4.065836 13 C 2.629712 3.153607 3.389525 4.013744 3.148810 14 C 2.726035 3.253432 2.419249 2.531935 2.158141 15 H 3.476064 4.050259 2.522220 2.647720 2.531944 16 H 2.734393 2.889845 3.054133 2.522199 2.419237 6 7 8 9 10 6 C 0.000000 7 H 1.078919 0.000000 8 H 1.078568 1.787678 0.000000 9 C 2.629719 3.487716 2.809173 0.000000 10 H 3.153627 4.044774 2.953183 1.075791 0.000000 11 H 2.354540 2.566807 3.138976 2.139864 3.058544 12 H 2.387307 2.628658 2.566821 2.145834 2.444491 13 C 1.882328 2.387302 2.354547 1.434880 2.153493 14 C 3.148811 4.065837 3.502402 1.349754 2.094739 15 H 4.013747 5.002698 4.188822 2.113339 2.430450 16 H 3.389523 4.138335 4.014450 2.112900 3.051727 11 12 13 14 15 11 H 0.000000 12 H 1.787678 0.000000 13 C 1.078568 1.078919 0.000000 14 C 2.704468 3.361167 2.419330 0.000000 15 H 3.766053 4.250553 3.399482 1.074742 0.000000 16 H 2.555807 3.743397 2.706802 1.072599 1.810936 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5845500 4.0265945 2.4665608 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7137413339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 0.000005 0.000000 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628951926 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053459 0.005669607 0.001322582 2 1 -0.000311717 0.000210107 -0.000059592 3 1 0.000856904 -0.000319359 0.001134237 4 1 -0.000905176 -0.000002208 -0.000157639 5 6 -0.029137949 -0.001281373 -0.005797002 6 6 0.029354452 -0.004556645 0.004652584 7 1 0.000326326 0.000404856 -0.000312390 8 1 -0.000332064 -0.000124917 0.000516342 9 6 -0.000054159 0.005669547 -0.001323513 10 1 0.000311312 0.000210067 0.000059350 11 1 0.000332349 -0.000124847 -0.000516035 12 1 -0.000326515 0.000404961 0.000312451 13 6 -0.029353895 -0.004556270 -0.004652409 14 6 0.029138220 -0.001281941 0.005797677 15 1 0.000905126 -0.000002132 0.000157628 16 1 -0.000856674 -0.000319452 -0.001134270 ------------------------------------------------------------------- Cartesian Forces: Max 0.029354452 RMS 0.008722872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000038734 at pt 36 Maximum DWI gradient std dev = 0.035283067 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412231 0.023678 0.279692 2 1 0 -1.811576 0.009115 1.278451 3 1 0 -0.782489 1.268245 -1.301473 4 1 0 -1.318558 2.129366 0.200722 5 6 0 -1.068685 1.196957 -0.270881 6 6 0 -0.885177 -1.220671 -0.242602 7 1 0 -1.296997 -2.120374 0.189675 8 1 0 -0.849027 -1.285685 -1.319661 9 6 0 1.412237 0.023664 -0.279686 10 1 0 1.811601 0.009095 -1.278437 11 1 0 0.849004 -1.285702 1.319657 12 1 0 1.296974 -2.120387 -0.189681 13 6 0 0.885161 -1.220682 0.242599 14 6 0 1.068694 1.196949 0.270878 15 1 0 1.318584 2.129352 -0.200726 16 1 0 0.782488 1.268245 1.301466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075736 0.000000 3 H 2.108460 3.049662 0.000000 4 H 2.109249 2.428998 1.812591 0.000000 5 C 1.340798 2.088849 1.071965 1.074351 0.000000 6 C 1.448786 2.164299 2.706742 3.406919 2.424748 7 H 2.149033 2.446415 3.737777 4.249809 3.356922 8 H 2.142326 3.058299 2.554862 3.767571 2.704016 9 C 2.879327 3.580638 2.722104 3.481668 2.744388 10 H 3.580652 4.434534 2.883625 4.059723 3.274482 11 H 2.812328 2.959212 4.006836 4.196788 3.517235 12 H 3.486706 4.043918 4.128326 5.005379 4.075256 13 C 2.613010 3.139711 3.370455 4.010106 3.150580 14 C 2.744382 3.274463 2.429866 2.563844 2.204970 15 H 3.481668 4.059713 2.523422 2.667523 2.563852 16 H 2.722088 2.883593 3.037177 2.523402 2.429856 6 7 8 9 10 6 C 0.000000 7 H 1.079780 0.000000 8 H 1.079624 1.781987 0.000000 9 C 2.613016 3.486710 2.812340 0.000000 10 H 3.139728 4.043930 2.959239 1.075736 0.000000 11 H 2.335009 2.564928 3.138360 2.142327 3.058298 12 H 2.360947 2.621564 2.564937 2.149032 2.446411 13 C 1.835625 2.360945 2.335013 1.448787 2.164299 14 C 3.150581 4.075257 3.517235 1.340798 2.088848 15 H 4.010108 5.005382 4.196788 2.109248 2.428995 16 H 3.370454 4.128326 4.006833 2.108461 3.049661 11 12 13 14 15 11 H 0.000000 12 H 1.781986 0.000000 13 C 1.079624 1.079780 0.000000 14 C 2.704026 3.356924 2.424752 0.000000 15 H 3.767580 4.249808 3.406922 1.074351 0.000000 16 H 2.554879 3.737786 2.706751 1.071965 1.812590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5800891 4.0204709 2.4625102 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6794789591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634820518 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267960 0.004816226 0.001691578 2 1 -0.000458078 0.000115995 -0.000084489 3 1 0.000703538 -0.000266197 0.001108272 4 1 -0.001613466 0.000115488 -0.000312305 5 6 -0.032313237 -0.000722567 -0.006688712 6 6 0.031984565 -0.004294091 0.005653151 7 1 0.000593415 0.000347518 -0.000251337 8 1 0.000027346 -0.000112257 0.000539629 9 6 -0.000268688 0.004816168 -0.001692467 10 1 0.000457760 0.000115976 0.000084292 11 1 -0.000027155 -0.000112200 -0.000539686 12 1 -0.000593424 0.000347457 0.000251312 13 6 -0.031984115 -0.004293593 -0.005652521 14 6 0.032313546 -0.000723150 0.006689150 15 1 0.001613436 0.000115504 0.000312326 16 1 -0.000703403 -0.000266276 -0.001108192 ------------------------------------------------------------------- Cartesian Forces: Max 0.032313546 RMS 0.009562337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000039766 at pt 47 Maximum DWI gradient std dev = 0.028527332 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.25695 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411963 0.026991 0.280915 2 1 0 -1.816052 0.009529 1.277685 3 1 0 -0.776367 1.266352 -1.296774 4 1 0 -1.334407 2.130066 0.197369 5 6 0 -1.092061 1.196528 -0.275279 6 6 0 -0.862400 -1.223540 -0.238361 7 1 0 -1.291251 -2.118901 0.188283 8 1 0 -0.847618 -1.286557 -1.316923 9 6 0 1.411968 0.026976 -0.280909 10 1 0 1.816074 0.009510 -1.277672 11 1 0 0.847597 -1.286574 1.316919 12 1 0 1.291228 -2.118914 -0.188288 13 6 0 0.862385 -1.223550 0.238358 14 6 0 1.092070 1.196519 0.275276 15 1 0 1.334433 2.130052 -0.197372 16 1 0 0.776366 1.266352 1.296768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075705 0.000000 3 H 2.104543 3.047685 0.000000 4 H 2.106162 2.428114 1.813801 0.000000 5 C 1.333982 2.084424 1.071443 1.074067 0.000000 6 C 1.461333 2.174467 2.706880 3.414575 2.431221 7 H 2.151280 2.447944 3.732350 4.249196 3.353601 8 H 2.144057 3.057726 2.553983 3.768734 2.703791 9 C 2.879276 3.584638 2.712350 3.492035 2.763701 10 H 3.584651 4.440966 2.881105 4.074068 3.297128 11 H 2.811470 2.962506 3.998259 4.205705 3.530320 12 H 3.483145 4.041600 4.118703 5.009643 4.084090 13 C 2.595828 3.126453 3.352871 4.009278 3.152849 14 C 2.763695 3.297111 2.442801 2.601032 2.252451 15 H 3.492036 4.074060 2.531825 2.697874 2.601039 16 H 2.712335 2.881076 3.022820 2.531807 2.442791 6 7 8 9 10 6 C 0.000000 7 H 1.080560 0.000000 8 H 1.080503 1.776302 0.000000 9 C 2.595833 3.483148 2.811481 0.000000 10 H 3.126467 4.041611 2.962530 1.075705 0.000000 11 H 2.312349 2.557588 3.132232 2.144058 3.057725 12 H 2.332877 2.609789 2.557596 2.151279 2.447940 13 C 1.789453 2.332875 2.312353 1.461334 2.174466 14 C 3.152850 4.084091 3.530320 1.333982 2.084424 15 H 4.009281 5.009645 4.205705 2.106161 2.428111 16 H 3.352870 4.118704 3.998256 2.104544 3.047685 11 12 13 14 15 11 H 0.000000 12 H 1.776302 0.000000 13 C 1.080502 1.080560 0.000000 14 C 2.703801 3.353603 2.431225 0.000000 15 H 3.768742 4.249195 3.414577 1.074067 0.000000 16 H 2.553999 3.732358 2.706888 1.071443 1.813800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5753236 4.0115205 2.4572729 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6342232598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000122 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640976240 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501533 0.003503625 0.001893628 2 1 -0.000572802 -0.000031790 -0.000119155 3 1 0.000402972 -0.000148157 0.000989285 4 1 -0.002343166 0.000201655 -0.000482212 5 6 -0.032976052 -0.000249873 -0.007040834 6 6 0.031371141 -0.003452456 0.006062772 7 1 0.000832179 0.000248788 -0.000157653 8 1 0.000395768 -0.000071683 0.000497816 9 6 -0.000502208 0.003503562 -0.001894403 10 1 0.000572543 -0.000031818 0.000118987 11 1 -0.000395578 -0.000071625 -0.000497698 12 1 -0.000832243 0.000248818 0.000157678 13 6 -0.031370679 -0.003452056 -0.006062449 14 6 0.032976278 -0.000250424 0.007041267 15 1 0.002343151 0.000201665 0.000482239 16 1 -0.000402838 -0.000148231 -0.000989266 ------------------------------------------------------------------- Cartesian Forces: Max 0.032976278 RMS 0.009562179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000033049 at pt 35 Maximum DWI gradient std dev = 0.022840966 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57114 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411556 0.029252 0.282291 2 1 0 -1.821525 0.008713 1.276601 3 1 0 -0.773083 1.265320 -1.292313 4 1 0 -1.356680 2.130542 0.192205 5 6 0 -1.115826 1.196549 -0.279957 6 6 0 -0.840472 -1.225781 -0.234007 7 1 0 -1.283278 -2.117621 0.187405 8 1 0 -0.843250 -1.286949 -1.313494 9 6 0 1.411561 0.029237 -0.282286 10 1 0 1.821545 0.008693 -1.276590 11 1 0 0.843230 -1.286965 1.313491 12 1 0 1.283255 -2.117634 -0.187410 13 6 0 0.840457 -1.225791 0.234005 14 6 0 1.115836 1.196540 0.279955 15 1 0 1.356706 2.130528 -0.192208 16 1 0 0.773083 1.265319 1.292307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075709 0.000000 3 H 2.101164 3.045918 0.000000 4 H 2.103936 2.427788 1.814659 0.000000 5 C 1.328970 2.081307 1.071013 1.073913 0.000000 6 C 1.472348 2.183662 2.707422 3.422431 2.438363 7 H 2.152794 2.448950 3.727486 4.248799 3.351147 8 H 2.145201 3.056854 2.553321 3.769613 2.703749 9 C 2.879017 3.589345 2.705684 3.507675 2.783938 10 H 3.589356 4.448679 2.882959 4.093985 3.321510 11 H 2.807110 2.963286 3.989592 4.216188 3.541867 12 H 3.477319 4.037864 4.110196 5.016010 4.092428 13 C 2.578571 3.114026 3.337483 4.011749 3.155778 14 C 2.783932 3.321495 2.458612 2.644503 2.300830 15 H 3.507675 4.093978 2.548493 2.740481 2.644510 16 H 2.705669 2.882933 3.011793 2.548476 2.458602 6 7 8 9 10 6 C 0.000000 7 H 1.081223 0.000000 8 H 1.081222 1.770971 0.000000 9 C 2.578576 3.477322 2.807118 0.000000 10 H 3.114039 4.037873 2.963306 1.075709 0.000000 11 H 2.287652 2.545604 3.121742 2.145202 3.056853 12 H 2.303864 2.593758 2.545610 2.152793 2.448945 13 C 1.744866 2.303863 2.287655 1.472349 2.183662 14 C 3.155778 4.092429 3.541866 1.328970 2.081306 15 H 4.011751 5.016013 4.216187 2.103935 2.427785 16 H 3.337481 4.110197 3.989588 2.101165 3.045917 11 12 13 14 15 11 H 0.000000 12 H 1.770971 0.000000 13 C 1.081222 1.081223 0.000000 14 C 2.703758 3.351150 2.438366 0.000000 15 H 3.769621 4.248799 3.422433 1.073913 0.000000 16 H 2.553336 3.727494 2.707429 1.071013 1.814659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5709388 3.9985109 2.4506520 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5726837738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000020 0.000000 Rot= 1.000000 0.000000 0.000150 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646987008 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000651218 0.002199881 0.001906735 2 1 -0.000643973 -0.000189538 -0.000164279 3 1 0.000055040 0.000004682 0.000796892 4 1 -0.002967628 0.000217792 -0.000633155 5 6 -0.032018198 -0.000040728 -0.006894513 6 6 0.028250782 -0.002307868 0.005826786 7 1 0.000952739 0.000132498 -0.000067896 8 1 0.000653929 -0.000016580 0.000403694 9 6 -0.000651858 0.002199834 -0.001907432 10 1 0.000643767 -0.000189556 0.000164131 11 1 -0.000653801 -0.000016530 -0.000403715 12 1 -0.000952734 0.000132483 0.000067896 13 6 -0.028250370 -0.002307497 -0.005826322 14 6 0.032018424 -0.000041277 0.006894808 15 1 0.002967615 0.000217786 0.000633186 16 1 -0.000054952 0.000004616 -0.000796817 ------------------------------------------------------------------- Cartesian Forces: Max 0.032018424 RMS 0.008969559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0013207263 Current lowest Hessian eigenvalue = 0.0009905874 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000025350 at pt 35 Maximum DWI gradient std dev = 0.018440491 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88532 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411074 0.030618 0.283748 2 1 0 -1.827993 0.006523 1.275118 3 1 0 -0.772980 1.265426 -1.288244 4 1 0 -1.385974 2.130523 0.185266 5 6 0 -1.140254 1.196779 -0.284852 6 6 0 -0.820068 -1.227307 -0.229790 7 1 0 -1.273814 -2.116559 0.186868 8 1 0 -0.836686 -1.286750 -1.309811 9 6 0 1.411078 0.030603 -0.283743 10 1 0 1.828011 0.006503 -1.275107 11 1 0 0.836667 -1.286766 1.309808 12 1 0 1.273792 -2.116572 -0.186873 13 6 0 0.820054 -1.227316 0.229788 14 6 0 1.140264 1.196769 0.284851 15 1 0 1.385999 2.130509 -0.185269 16 1 0 0.772981 1.265425 1.288238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075740 0.000000 3 H 2.098350 3.044456 0.000000 4 H 2.102364 2.427866 1.815320 0.000000 5 C 1.325361 2.079231 1.070700 1.073903 0.000000 6 C 1.481682 2.191574 2.708553 3.430385 2.445760 7 H 2.153739 2.449261 3.723522 4.248563 3.349412 8 H 2.145882 3.055667 2.553063 3.770243 2.703814 9 C 2.878643 3.594747 2.702576 3.528900 2.805221 10 H 3.594757 4.457579 2.889674 4.119933 3.347829 11 H 2.800114 2.962130 3.981774 4.228781 3.552345 12 H 3.469929 4.033115 4.103681 5.025003 4.100671 13 C 2.561882 3.102777 3.325047 4.017913 3.159731 14 C 2.805216 3.347815 2.477870 2.695123 2.350601 15 H 3.528900 4.119926 2.574124 2.796628 2.695130 16 H 2.702563 2.889649 3.004706 2.574107 2.477861 6 7 8 9 10 6 C 0.000000 7 H 1.081785 0.000000 8 H 1.081783 1.766271 0.000000 9 C 2.561886 3.469932 2.800121 0.000000 10 H 3.102789 4.033123 2.962148 1.075740 0.000000 11 H 2.262448 2.530550 3.108459 2.145883 3.055666 12 H 2.275276 2.574875 2.530555 2.153738 2.449256 13 C 1.703295 2.275276 2.262451 1.481683 2.191574 14 C 3.159731 4.100672 3.552343 1.325361 2.079230 15 H 4.017915 5.025005 4.228780 2.102363 2.427863 16 H 3.325046 4.103681 3.981769 2.098351 3.044456 11 12 13 14 15 11 H 0.000000 12 H 1.766270 0.000000 13 C 1.081783 1.081785 0.000000 14 C 2.703822 3.349415 2.445763 0.000000 15 H 3.770250 4.248563 3.430387 1.073903 0.000000 16 H 2.553076 3.723529 2.708559 1.070699 1.815320 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5676397 3.9796100 2.4422348 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4818831986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652563466 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597249 0.001137750 0.001754922 2 1 -0.000670712 -0.000324473 -0.000211381 3 1 -0.000280696 0.000159084 0.000586562 4 1 -0.003399686 0.000137319 -0.000748828 5 6 -0.030101594 -0.000070441 -0.006372006 6 6 0.023380743 -0.001121344 0.005012958 7 1 0.000921914 0.000036638 -0.000014612 8 1 0.000742369 0.000045610 0.000262492 9 6 -0.000597806 0.001137707 -0.001755523 10 1 0.000670540 -0.000324492 0.000211257 11 1 -0.000742248 0.000045657 -0.000262402 12 1 -0.000921942 0.000036672 0.000014641 13 6 -0.023380351 -0.001121068 -0.005012700 14 6 0.030101750 -0.000070956 0.006372304 15 1 0.003399677 0.000137314 0.000748854 16 1 0.000280792 0.000159023 -0.000586538 ------------------------------------------------------------------- Cartesian Forces: Max 0.030101750 RMS 0.008008190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018841 at pt 35 Maximum DWI gradient std dev = 0.015965947 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19945 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410692 0.031252 0.285207 2 1 0 -1.835412 0.002915 1.273195 3 1 0 -0.776391 1.266873 -1.284671 4 1 0 -1.422523 2.129620 0.176736 5 6 0 -1.165665 1.196997 -0.289901 6 6 0 -0.802034 -1.228059 -0.226039 7 1 0 -1.263978 -2.115654 0.186355 8 1 0 -0.829088 -1.285804 -1.306392 9 6 0 1.410695 0.031237 -0.285203 10 1 0 1.835428 0.002894 -1.273186 11 1 0 0.829071 -1.285819 1.306389 12 1 0 1.263955 -2.115667 -0.186360 13 6 0 0.802020 -1.228068 0.226037 14 6 0 1.165675 1.196987 0.289899 15 1 0 1.422549 2.129605 -0.176739 16 1 0 0.776393 1.266871 1.284665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075784 0.000000 3 H 2.096095 3.043320 0.000000 4 H 2.101203 2.428081 1.815910 0.000000 5 C 1.322781 2.077899 1.070506 1.074017 0.000000 6 C 1.489194 2.197924 2.710358 3.438203 2.452998 7 H 2.154182 2.448692 3.720638 4.248245 3.348155 8 H 2.146179 3.054137 2.553314 3.770538 2.703856 9 C 2.878470 3.600919 2.703531 3.555802 2.827835 10 H 3.600928 4.467563 2.901616 4.152046 3.376283 11 H 2.791779 2.959968 3.975845 4.243939 3.562512 12 H 3.461990 4.027998 4.100107 5.037010 4.109443 13 C 2.546660 3.093203 3.316376 4.028038 3.165267 14 C 2.827830 3.376270 2.501155 2.753431 2.402356 15 H 3.555803 4.152039 2.609053 2.866947 2.753437 16 H 2.703519 2.901594 3.002104 2.609038 2.501146 6 7 8 9 10 6 C 0.000000 7 H 1.082261 0.000000 8 H 1.082233 1.762406 0.000000 9 C 2.546664 3.461992 2.791784 0.000000 10 H 3.093213 4.028005 2.959982 1.075784 0.000000 11 H 2.238789 2.514748 3.094530 2.146180 3.054136 12 H 2.248941 2.555262 2.514751 2.154182 2.448688 13 C 1.666541 2.248940 2.238791 1.489195 2.197924 14 C 3.165267 4.109444 3.562510 1.322781 2.077898 15 H 4.028040 5.037013 4.243938 2.101203 2.428078 16 H 3.316374 4.100108 3.975840 2.096095 3.043319 11 12 13 14 15 11 H 0.000000 12 H 1.762405 0.000000 13 C 1.082233 1.082261 0.000000 14 C 2.703864 3.348157 2.453001 0.000000 15 H 3.770545 4.248245 3.438205 1.074017 0.000000 16 H 2.553327 3.720645 2.710364 1.070506 1.815910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5660588 3.9525216 2.4314081 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3392534853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657540903 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247193 0.000383492 0.001487813 2 1 -0.000659084 -0.000416449 -0.000247696 3 1 -0.000570700 0.000288887 0.000389678 4 1 -0.003594106 -0.000032558 -0.000820378 5 6 -0.027664718 -0.000229482 -0.005597274 6 6 0.017614467 -0.000085112 0.003789056 7 1 0.000757579 -0.000018104 -0.000007921 8 1 0.000682785 0.000109495 0.000118773 9 6 -0.000247683 0.000383464 -0.001488329 10 1 0.000658947 -0.000416457 0.000247587 11 1 -0.000682719 0.000109534 -0.000118785 12 1 -0.000757561 -0.000018106 0.000007933 13 6 -0.017614125 -0.000084885 -0.003788713 14 6 0.027664878 -0.000229983 0.005597458 15 1 0.003594092 -0.000032568 0.000820400 16 1 0.000570754 0.000288831 -0.000389602 ------------------------------------------------------------------- Cartesian Forces: Max 0.027664878 RMS 0.006891001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013365 at pt 35 Maximum DWI gradient std dev = 0.015178240 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51347 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410737 0.031305 0.286581 2 1 0 -1.843715 -0.002031 1.270868 3 1 0 -0.783618 1.269743 -1.281678 4 1 0 -1.465921 2.127411 0.166981 5 6 0 -1.192242 1.197029 -0.294999 6 6 0 -0.787292 -1.228015 -0.223107 7 1 0 -1.255077 -2.114796 0.185471 8 1 0 -0.821603 -1.283936 -1.303677 9 6 0 1.410740 0.031290 -0.286577 10 1 0 1.843729 -0.002051 -1.270859 11 1 0 0.821586 -1.283951 1.303675 12 1 0 1.255055 -2.114809 -0.185476 13 6 0 0.787278 -1.228024 0.223105 14 6 0 1.192252 1.197018 0.294997 15 1 0 1.465946 2.127395 -0.166983 16 1 0 0.783621 1.269740 1.281673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 H 2.094384 3.042483 0.000000 4 H 2.100240 2.428130 1.816520 0.000000 5 C 1.320942 2.077041 1.070419 1.074214 0.000000 6 C 1.494774 2.202505 2.712817 3.445517 2.459673 7 H 2.154113 2.447112 3.718858 4.247483 3.347086 8 H 2.146126 3.052257 2.554056 3.770314 2.703700 9 C 2.879104 3.608077 2.709095 3.588121 2.852111 10 H 3.608085 4.478573 2.918994 4.189961 3.406937 11 H 2.783459 2.957740 3.972667 4.261707 3.573027 12 H 3.454719 4.023324 4.100370 5.052164 4.119408 13 C 2.534010 3.085934 3.312238 4.042152 3.172982 14 C 2.852106 3.406925 2.528884 2.819202 2.456402 15 H 3.588122 4.189955 2.653045 2.950826 2.819208 16 H 2.709084 2.918974 3.004497 2.653031 2.528876 6 7 8 9 10 6 C 0.000000 7 H 1.082654 0.000000 8 H 1.082560 1.759486 0.000000 9 C 2.534013 3.454721 2.783463 0.000000 10 H 3.085943 4.023331 2.957753 1.075826 0.000000 11 H 2.218712 2.500643 3.081940 2.146127 3.052256 12 H 2.226881 2.537393 2.500645 2.154112 2.447108 13 C 1.636575 2.226881 2.218713 1.494775 2.202505 14 C 3.172982 4.119409 3.573025 1.320942 2.077040 15 H 4.042154 5.052166 4.261706 2.100240 2.428128 16 H 3.312236 4.100370 3.972662 2.094384 3.042483 11 12 13 14 15 11 H 0.000000 12 H 1.759486 0.000000 13 C 1.082560 1.082655 0.000000 14 C 2.703707 3.347088 2.459675 0.000000 15 H 3.770321 4.247483 3.445518 1.074214 0.000000 16 H 2.554068 3.718864 2.712822 1.070419 1.816520 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667238 3.9151255 2.4175271 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1173263856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000064 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661873887 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417147 -0.000073227 0.001154767 2 1 -0.000619015 -0.000458084 -0.000262401 3 1 -0.000797583 0.000376035 0.000217436 4 1 -0.003540540 -0.000257783 -0.000844544 5 6 -0.025003938 -0.000403383 -0.004679384 6 6 0.012014392 0.000681763 0.002465306 7 1 0.000521355 -0.000032645 -0.000040953 8 1 0.000528652 0.000167486 -0.000020051 9 6 0.000416768 -0.000073263 -0.001155194 10 1 0.000618897 -0.000458093 0.000262317 11 1 -0.000528575 0.000167525 0.000020148 12 1 -0.000521377 -0.000032613 0.000040988 13 6 -0.012014094 0.000681917 -0.002465169 14 6 0.025004019 -0.000403830 0.004679608 15 1 0.003540522 -0.000257787 0.000844558 16 1 0.000797664 0.000375982 -0.000217432 ------------------------------------------------------------------- Cartesian Forces: Max 0.025004019 RMS 0.005827525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008471 at pt 35 Maximum DWI gradient std dev = 0.015851383 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 2.82735 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411650 0.030942 0.287768 2 1 0 -1.852673 -0.008059 1.268289 3 1 0 -0.794793 1.273946 -1.279324 4 1 0 -1.514409 2.123623 0.156677 5 6 0 -1.219821 1.196751 -0.299977 6 6 0 -0.776330 -1.227226 -0.221228 7 1 0 -1.248222 -2.113873 0.183830 8 1 0 -0.815254 -1.281020 -1.302027 9 6 0 1.411653 0.030927 -0.287764 10 1 0 1.852686 -0.008079 -1.268281 11 1 0 0.815239 -1.281034 1.302025 12 1 0 1.248199 -2.113886 -0.183834 13 6 0 0.776316 -1.227235 0.221226 14 6 0 1.219831 1.196740 0.299975 15 1 0 1.514434 2.123607 -0.156678 16 1 0 0.794797 1.273943 1.279319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 H 2.093167 3.041871 0.000000 4 H 2.099299 2.427791 1.817112 0.000000 5 C 1.319604 2.076422 1.070387 1.074432 0.000000 6 C 1.498564 2.205345 2.715837 3.451921 2.465472 7 H 2.153542 2.444559 3.718029 4.245935 3.345910 8 H 2.145782 3.050114 2.555149 3.769380 2.703170 9 C 2.881367 3.616441 2.719686 3.624740 2.878185 10 H 3.616449 4.490421 2.941574 4.232256 3.439408 11 H 2.776515 2.956241 3.972844 4.281445 3.584313 12 H 3.449274 4.019774 4.105036 5.069954 4.130972 13 C 2.524804 3.081285 3.312996 4.059536 3.183068 14 C 2.878181 3.439397 2.561027 2.890625 2.512338 15 H 3.624741 4.232250 2.704586 3.045010 2.890631 16 H 2.719676 2.941555 3.012217 2.704573 2.561019 6 7 8 9 10 6 C 0.000000 7 H 1.083004 0.000000 8 H 1.082837 1.757520 0.000000 9 C 2.524806 3.449276 2.776518 0.000000 10 H 3.081293 4.019780 2.956251 1.075846 0.000000 11 H 2.203699 2.490353 3.072393 2.145782 3.050113 12 H 2.210494 2.523351 2.490354 2.153542 2.444555 13 C 1.614458 2.210494 2.203699 1.498564 2.205345 14 C 3.183068 4.130973 3.584310 1.319604 2.076421 15 H 4.059538 5.069956 4.281443 2.099299 2.427789 16 H 3.312994 4.105037 3.972839 2.093168 3.041871 11 12 13 14 15 11 H 0.000000 12 H 1.757520 0.000000 13 C 1.082837 1.083004 0.000000 14 C 2.703176 3.345911 2.465474 0.000000 15 H 3.769385 4.245935 3.451923 1.074432 0.000000 16 H 2.555160 3.718034 2.715841 1.070387 1.817111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5699300 3.8668804 2.4003642 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7984179520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000073 0.000000 Rot= 1.000000 0.000000 0.000191 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665616334 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.70D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001270134 -0.000333755 0.000816372 2 1 -0.000567636 -0.000451358 -0.000245023 3 1 -0.000940206 0.000404703 0.000050067 4 1 -0.003288279 -0.000482198 -0.000820967 5 6 -0.022342549 -0.000480275 -0.003714124 6 6 0.007519494 0.001140208 0.001319295 7 1 0.000314499 -0.000008349 -0.000099019 8 1 0.000373876 0.000211203 -0.000094746 9 6 0.001269820 -0.000333778 -0.000816722 10 1 0.000567541 -0.000451355 0.000244952 11 1 -0.000373856 0.000211233 0.000094711 12 1 -0.000314468 -0.000008365 0.000099031 13 6 -0.007519255 0.001140337 -0.001319031 14 6 0.022342679 -0.000480705 0.003714196 15 1 0.003288252 -0.000482204 0.000820977 16 1 0.000940222 0.000404657 -0.000049969 ------------------------------------------------------------------- Cartesian Forces: Max 0.022342679 RMS 0.004953316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004604 at pt 33 Maximum DWI gradient std dev = 0.014520995 at pt 63 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31380 NET REACTION COORDINATE UP TO THIS POINT = 3.14116 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413812 0.030249 0.288605 2 1 0 -1.861528 -0.014727 1.265768 3 1 0 -0.810415 1.279217 -1.278411 4 1 0 -1.564964 2.118124 0.146414 5 6 0 -1.247950 1.196051 -0.304745 6 6 0 -0.768505 -1.225675 -0.220274 7 1 0 -1.243519 -2.112742 0.181299 8 1 0 -0.810164 -1.277156 -1.301532 9 6 0 1.413814 0.030235 -0.288603 10 1 0 1.861540 -0.014748 -1.265760 11 1 0 0.810149 -1.277169 1.301530 12 1 0 1.243497 -2.112755 -0.181303 13 6 0 0.768492 -1.225684 0.220273 14 6 0 1.247960 1.196039 0.304744 15 1 0 1.564989 2.118108 -0.146415 16 1 0 0.810419 1.279213 1.278406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075788 0.000000 3 H 2.092737 3.041706 0.000000 4 H 2.098163 2.426923 1.817481 0.000000 5 C 1.318586 2.075806 1.070691 1.074365 0.000000 6 C 1.500908 2.206675 2.719539 3.456848 2.470174 7 H 2.152423 2.441244 3.718026 4.243203 3.344304 8 H 2.145282 3.047970 2.556477 3.767519 2.702220 9 C 2.885938 3.625736 2.736215 3.663556 2.905921 10 H 3.625742 4.502207 2.968812 4.276015 3.472537 11 H 2.771527 2.955148 3.977113 4.301566 3.596207 12 H 3.445950 4.017078 4.114325 5.088731 4.143759 13 C 2.518826 3.078389 3.318663 4.078177 3.194758 14 C 2.905917 3.472527 2.598115 2.964431 2.569250 15 H 3.663556 4.276010 2.761828 3.143621 2.964436 16 H 2.736205 2.968795 3.027279 2.761816 2.598108 6 7 8 9 10 6 C 0.000000 7 H 1.083415 0.000000 8 H 1.083284 1.756357 0.000000 9 C 2.518828 3.445951 2.771529 0.000000 10 H 3.078396 4.017083 2.955157 1.075788 0.000000 11 H 2.193328 2.484080 3.066161 2.145283 3.047969 12 H 2.199223 2.513311 2.484081 2.152423 2.441241 13 C 1.598887 2.199223 2.193329 1.500909 2.206675 14 C 3.194758 4.143760 3.596205 1.318586 2.075806 15 H 4.078177 5.088733 4.301564 2.098162 2.426922 16 H 3.318661 4.114325 3.977108 2.092737 3.041706 11 12 13 14 15 11 H 0.000000 12 H 1.756357 0.000000 13 C 1.083284 1.083415 0.000000 14 C 2.702225 3.344306 2.470176 0.000000 15 H 3.767523 4.243203 3.456850 1.074365 0.000000 16 H 2.556486 3.718031 2.719543 1.070691 1.817480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760831 3.8098850 2.3806841 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3985008911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000078 0.000000 Rot= 1.000000 0.000000 0.000177 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668868818 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002005230 -0.000446170 0.000522996 2 1 -0.000538805 -0.000412713 -0.000162046 3 1 -0.001027959 0.000318623 0.000104547 4 1 -0.002996283 -0.000505010 -0.000663997 5 6 -0.019748570 -0.000499189 -0.003099222 6 6 0.004246969 0.001220400 0.000276669 7 1 0.000237962 0.000069466 -0.000180288 8 1 0.000277326 0.000254755 0.000019681 9 6 0.002005016 -0.000446201 -0.000523279 10 1 0.000538720 -0.000412715 0.000161992 11 1 -0.000277290 0.000254788 -0.000019668 12 1 -0.000237952 0.000069465 0.000180310 13 6 -0.004246790 0.001220487 -0.000276520 14 6 0.019748634 -0.000499529 0.003099331 15 1 0.002996252 -0.000505036 0.000664016 16 1 0.001028001 0.000318578 -0.000104520 ------------------------------------------------------------------- Cartesian Forces: Max 0.019748634 RMS 0.004259906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000143 at pt 77 Maximum DWI gradient std dev = 0.009747631 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 3.45518 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417348 0.029341 0.289274 2 1 0 -1.871148 -0.021745 1.263390 3 1 0 -0.828281 1.284444 -1.277621 4 1 0 -1.616685 2.111778 0.136915 5 6 0 -1.276343 1.195227 -0.309038 6 6 0 -0.763355 -1.223752 -0.220250 7 1 0 -1.240212 -2.111701 0.177663 8 1 0 -0.806000 -1.272326 -1.301727 9 6 0 1.417351 0.029326 -0.289272 10 1 0 1.871158 -0.021766 -1.263384 11 1 0 0.805986 -1.272339 1.301726 12 1 0 1.240189 -2.111714 -0.177667 13 6 0 0.763342 -1.223761 0.220249 14 6 0 1.276353 1.195215 0.309037 15 1 0 1.616709 2.111761 -0.136916 16 1 0 0.828286 1.284440 1.277617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 H 2.092234 3.041453 0.000000 4 H 2.097497 2.426029 1.818509 0.000000 5 C 1.318010 2.075414 1.070921 1.074604 0.000000 6 C 1.502519 2.207535 2.722737 3.461430 2.474368 7 H 2.151255 2.438196 3.717707 4.240421 3.342747 8 H 2.144615 3.046033 2.556981 3.765510 2.701013 9 C 2.893136 3.636975 2.755906 3.704540 2.935251 10 H 3.636981 4.515466 2.998893 4.321793 3.506937 11 H 2.768148 2.955080 3.982587 4.321847 3.608259 12 H 3.444511 4.015599 4.125816 5.108677 4.157650 13 C 2.516036 3.077908 3.326856 4.098450 3.208108 14 C 2.935248 3.506928 2.637220 3.039635 2.626456 15 H 3.704540 4.321788 2.821992 3.244968 3.039639 16 H 2.755897 2.998878 3.045235 2.821980 2.637213 6 7 8 9 10 6 C 0.000000 7 H 1.083597 0.000000 8 H 1.083407 1.755473 0.000000 9 C 2.516038 3.444513 2.768150 0.000000 10 H 3.077914 4.015603 2.955088 1.075846 0.000000 11 H 2.186687 2.480921 3.062102 2.144615 3.046032 12 H 2.191912 2.505723 2.480922 2.151255 2.438193 13 C 1.588975 2.191912 2.186688 1.502520 2.207535 14 C 3.208107 4.157650 3.608256 1.318010 2.075413 15 H 4.098450 5.108678 4.321846 2.097496 2.426028 16 H 3.326853 4.125816 3.982582 2.092235 3.041453 11 12 13 14 15 11 H 0.000000 12 H 1.755473 0.000000 13 C 1.083407 1.083597 0.000000 14 C 2.701018 3.342749 2.474370 0.000000 15 H 3.765514 4.240421 3.461431 1.074604 0.000000 16 H 2.556990 3.717711 2.722740 1.070921 1.818508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5837445 3.7462535 2.3585322 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9153547920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000092 0.000000 Rot= 1.000000 0.000000 0.000154 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671719305 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002666872 -0.000354640 0.000259869 2 1 -0.000470474 -0.000389959 -0.000151781 3 1 -0.001088723 0.000313251 0.000093682 4 1 -0.002549892 -0.000692424 -0.000633075 5 6 -0.017445659 -0.000580660 -0.002325515 6 6 0.002466619 0.001373260 -0.000217622 7 1 0.000140149 0.000065580 -0.000212498 8 1 0.000210962 0.000265742 -0.000018839 9 6 0.002666710 -0.000354667 -0.000260086 10 1 0.000470410 -0.000389958 0.000151731 11 1 -0.000210938 0.000265771 0.000018847 12 1 -0.000140140 0.000065579 0.000212520 13 6 -0.002466479 0.001373325 0.000217741 14 6 0.017445707 -0.000580973 0.002325594 15 1 0.002549862 -0.000692436 0.000633083 16 1 0.001088757 0.000313209 -0.000093651 ------------------------------------------------------------------- Cartesian Forces: Max 0.017445707 RMS 0.003734273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001132 at pt 71 Maximum DWI gradient std dev = 0.021332496 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76933 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422276 0.028295 0.289664 2 1 0 -1.880793 -0.029138 1.261239 3 1 0 -0.849050 1.289920 -1.277370 4 1 0 -1.667573 2.104210 0.128343 5 6 0 -1.304749 1.194076 -0.312830 6 6 0 -0.759894 -1.221324 -0.220915 7 1 0 -1.237866 -2.110645 0.172988 8 1 0 -0.802243 -1.266649 -1.302632 9 6 0 1.422278 0.028280 -0.289662 10 1 0 1.880802 -0.029158 -1.261234 11 1 0 0.802229 -1.266662 1.302631 12 1 0 1.237843 -2.110658 -0.172991 13 6 0 0.759881 -1.221332 0.220914 14 6 0 1.304759 1.194063 0.312829 15 1 0 1.667597 2.104192 -0.128343 16 1 0 0.849056 1.289914 1.277367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 H 2.091861 3.041208 0.000000 4 H 2.096573 2.424889 1.819087 0.000000 5 C 1.317519 2.075036 1.071068 1.074532 0.000000 6 C 1.503658 2.207828 2.725874 3.464828 2.477795 7 H 2.150042 2.435225 3.717332 4.236937 3.340908 8 H 2.143998 3.044362 2.557122 3.762868 2.699516 9 C 2.902948 3.649503 2.779610 3.745850 2.965854 10 H 3.649508 4.529069 3.031883 4.367282 3.541681 11 H 2.766123 2.954960 3.989892 4.340697 3.619986 12 H 3.444619 4.014429 4.139891 5.128094 4.172001 13 C 2.515572 3.078436 3.337649 4.118293 3.222076 14 C 2.965851 3.541673 2.678958 3.114027 2.683464 15 H 3.745850 4.367277 2.883889 3.345033 3.114030 16 H 2.779602 3.031870 3.067612 2.883879 2.678952 6 7 8 9 10 6 C 0.000000 7 H 1.083747 0.000000 8 H 1.083494 1.754865 0.000000 9 C 2.515574 3.444620 2.766125 0.000000 10 H 3.078441 4.014432 2.954967 1.075869 0.000000 11 H 2.182539 2.479998 3.059694 2.143999 3.044361 12 H 2.187274 2.499767 2.479998 2.150042 2.435222 13 C 1.582697 2.187274 2.182539 1.503658 2.207828 14 C 3.222075 4.172001 3.619983 1.317519 2.075035 15 H 4.118293 5.128095 4.340695 2.096573 2.424888 16 H 3.337646 4.139891 3.989887 2.091862 3.041208 11 12 13 14 15 11 H 0.000000 12 H 1.754864 0.000000 13 C 1.083494 1.083747 0.000000 14 C 2.699520 3.340910 2.477796 0.000000 15 H 3.762871 4.236937 3.464829 1.074532 0.000000 16 H 2.557129 3.717335 2.725877 1.071067 1.819087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5938882 3.6786591 2.3350386 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3915376139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000113 0.000000 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674230252 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003034968 -0.000395453 0.000076322 2 1 -0.000419493 -0.000350263 -0.000118008 3 1 -0.001042576 0.000270571 0.000027496 4 1 -0.002171680 -0.000656450 -0.000503320 5 6 -0.015391883 -0.000641516 -0.001731458 6 6 0.001622076 0.001445485 -0.000494696 7 1 0.000096158 0.000057580 -0.000235521 8 1 0.000173847 0.000270178 -0.000044763 9 6 0.003034848 -0.000395484 -0.000076495 10 1 0.000419442 -0.000350261 0.000117970 11 1 -0.000173829 0.000270203 0.000044770 12 1 -0.000096151 0.000057579 0.000235540 13 6 -0.001621966 0.001445538 0.000494787 14 6 0.015391917 -0.000641787 0.001731524 15 1 0.002171654 -0.000656456 0.000503323 16 1 0.001042605 0.000270534 -0.000027470 ------------------------------------------------------------------- Cartesian Forces: Max 0.015391917 RMS 0.003302181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001574 at pt 70 Maximum DWI gradient std dev = 0.021136305 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 4.08357 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428332 0.027069 0.289827 2 1 0 -1.890411 -0.036816 1.259348 3 1 0 -0.871737 1.295305 -1.277500 4 1 0 -1.716907 2.096010 0.120983 5 6 0 -1.333095 1.192694 -0.316125 6 6 0 -0.757197 -1.218467 -0.222107 7 1 0 -1.235805 -2.109630 0.167249 8 1 0 -0.798409 -1.260158 -1.304098 9 6 0 1.428334 0.027054 -0.289825 10 1 0 1.890419 -0.036836 -1.259343 11 1 0 0.798396 -1.260170 1.304097 12 1 0 1.235783 -2.109643 -0.167252 13 6 0 0.757184 -1.218475 0.222106 14 6 0 1.333105 1.192681 0.316124 15 1 0 1.716930 2.095992 -0.120983 16 1 0 0.871744 1.295299 1.277497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075904 0.000000 3 H 2.091586 3.041026 0.000000 4 H 2.095781 2.423824 1.819669 0.000000 5 C 1.317167 2.074708 1.071271 1.074409 0.000000 6 C 1.504612 2.207981 2.728740 3.467638 2.480765 7 H 2.148855 2.432643 3.716642 4.233321 3.338931 8 H 2.143444 3.043073 2.556653 3.760101 2.697862 9 C 2.914882 3.663070 2.806116 3.787068 2.997481 10 H 3.663075 4.542959 3.066665 4.412158 3.576652 11 H 2.764787 2.954366 3.998054 4.357803 3.631103 12 H 3.445572 4.013089 4.155473 5.146744 4.186493 13 C 2.516436 3.079278 3.349819 4.137290 3.236154 14 C 2.997478 3.576645 2.722407 3.186952 2.740139 15 H 3.787067 4.412153 2.946155 3.442352 3.186955 16 H 2.806109 3.066653 3.093175 2.946146 2.722401 6 7 8 9 10 6 C 0.000000 7 H 1.083898 0.000000 8 H 1.083578 1.754360 0.000000 9 C 2.516437 3.445573 2.764788 0.000000 10 H 3.079282 4.013092 2.954372 1.075904 0.000000 11 H 2.179657 2.480318 3.058180 2.143445 3.043072 12 H 2.183843 2.494120 2.480319 2.148855 2.432640 13 C 1.578187 2.183843 2.179657 1.504613 2.207981 14 C 3.236153 4.186493 3.631101 1.317167 2.074707 15 H 4.137290 5.146745 4.357802 2.095781 2.423823 16 H 3.349817 4.155472 3.998050 2.091586 3.041026 11 12 13 14 15 11 H 0.000000 12 H 1.754360 0.000000 13 C 1.083578 1.083898 0.000000 14 C 2.697866 3.338932 2.480766 0.000000 15 H 3.760104 4.233321 3.467638 1.074409 0.000000 16 H 2.556659 3.716645 2.728742 1.071271 1.819669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6060308 3.6095035 2.3108876 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8479683118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000122 0.000000 Rot= 1.000000 0.000000 0.000109 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676443874 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003154256 -0.000433698 -0.000053630 2 1 -0.000366911 -0.000318648 -0.000092166 3 1 -0.000988770 0.000229697 -0.000002615 4 1 -0.001849444 -0.000579866 -0.000379040 5 6 -0.013528754 -0.000707010 -0.001280159 6 6 0.001138954 0.001482786 -0.000683937 7 1 0.000082573 0.000054894 -0.000253966 8 1 0.000163876 0.000271962 -0.000056347 9 6 0.003154165 -0.000433730 0.000053494 10 1 0.000366869 -0.000318646 0.000092136 11 1 -0.000163863 0.000271983 0.000056352 12 1 -0.000082568 0.000054894 0.000253982 13 6 -0.001138867 0.001482828 0.000684007 14 6 0.013528779 -0.000707241 0.001280211 15 1 0.001849421 -0.000579869 0.000379040 16 1 0.000988795 0.000229664 0.000002636 ------------------------------------------------------------------- Cartesian Forces: Max 0.013528779 RMS 0.002919930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001634 at pt 70 Maximum DWI gradient std dev = 0.019758229 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39783 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435261 0.025644 0.289788 2 1 0 -1.899801 -0.044851 1.257721 3 1 0 -0.896128 1.300561 -1.277937 4 1 0 -1.764589 2.087347 0.114891 5 6 0 -1.361325 1.191091 -0.318933 6 6 0 -0.754945 -1.215179 -0.223823 7 1 0 -1.233757 -2.108662 0.160336 8 1 0 -0.794141 -1.252779 -1.306116 9 6 0 1.435262 0.025629 -0.289787 10 1 0 1.899807 -0.044871 -1.257717 11 1 0 0.794128 -1.252790 1.306115 12 1 0 1.233735 -2.108675 -0.160338 13 6 0 0.754932 -1.215187 0.223822 14 6 0 1.361335 1.191077 0.318932 15 1 0 1.764612 2.087328 -0.114891 16 1 0 0.896135 1.300554 1.277934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075947 0.000000 3 H 2.091373 3.040897 0.000000 4 H 2.095153 2.422934 1.820228 0.000000 5 C 1.316918 2.074450 1.071486 1.074291 0.000000 6 C 1.505413 2.208017 2.731306 3.469983 2.483319 7 H 2.147702 2.430471 3.715565 4.229697 3.336816 8 H 2.142967 3.042176 2.555531 3.757322 2.696058 9 C 2.928448 3.677281 2.835009 3.827989 3.029860 10 H 3.677285 4.556803 3.102878 4.456255 3.611634 11 H 2.763601 2.952747 4.006731 4.372935 3.641334 12 H 3.446950 4.011148 4.172317 5.164523 4.200945 13 C 2.518126 3.079975 3.363074 4.155308 3.250123 14 C 3.029857 3.611628 2.767331 3.258272 2.796382 15 H 3.827988 4.456251 3.008524 3.536674 3.258275 16 H 2.835002 3.102867 3.121648 3.008516 2.767326 6 7 8 9 10 6 C 0.000000 7 H 1.084044 0.000000 8 H 1.083655 1.753932 0.000000 9 C 2.518127 3.446951 2.763601 0.000000 10 H 3.079978 4.011151 2.952752 1.075947 0.000000 11 H 2.177556 2.481460 3.057180 2.142968 3.042175 12 H 2.181103 2.488241 2.481460 2.147702 2.430469 13 C 1.574838 2.181103 2.177556 1.505413 2.208017 14 C 3.250122 4.200944 3.641331 1.316918 2.074450 15 H 4.155308 5.164523 4.372934 2.095152 2.422933 16 H 3.363071 4.172316 4.006727 2.091373 3.040897 11 12 13 14 15 11 H 0.000000 12 H 1.753932 0.000000 13 C 1.083655 1.084044 0.000000 14 C 2.696061 3.336817 2.483320 0.000000 15 H 3.757325 4.229697 3.469984 1.074291 0.000000 16 H 2.555536 3.715567 2.731308 1.071486 1.820228 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201323 3.5400457 2.2865146 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2989383848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000127 0.000000 Rot= 1.000000 0.000000 0.000092 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678395197 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003084794 -0.000458019 -0.000146782 2 1 -0.000311747 -0.000289203 -0.000071843 3 1 -0.000921080 0.000192385 -0.000022833 4 1 -0.001570403 -0.000502231 -0.000271753 5 6 -0.011877734 -0.000752476 -0.000918598 6 6 0.000876904 0.001481791 -0.000823296 7 1 0.000077743 0.000055200 -0.000270698 8 1 0.000162679 0.000272654 -0.000062286 9 6 0.003084724 -0.000458050 0.000146676 10 1 0.000311714 -0.000289201 0.000071821 11 1 -0.000162669 0.000272671 0.000062289 12 1 -0.000077739 0.000055201 0.000270712 13 6 -0.000876834 0.001481824 0.000823350 14 6 0.011877752 -0.000752669 0.000918639 15 1 0.001570384 -0.000502233 0.000271752 16 1 0.000921101 0.000192357 0.000022849 ------------------------------------------------------------------- Cartesian Forces: Max 0.011877752 RMS 0.002581438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001572 at pt 70 Maximum DWI gradient std dev = 0.018199946 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71212 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442794 0.024014 0.289570 2 1 0 -1.908705 -0.053255 1.256379 3 1 0 -0.921981 1.305678 -1.278625 4 1 0 -1.810577 2.078315 0.110112 5 6 0 -1.389424 1.189279 -0.321275 6 6 0 -0.752893 -1.211485 -0.226085 7 1 0 -1.231633 -2.107728 0.152097 8 1 0 -0.789213 -1.244428 -1.308706 9 6 0 1.442796 0.023999 -0.289569 10 1 0 1.908711 -0.053275 -1.256375 11 1 0 0.789200 -1.244438 1.308705 12 1 0 1.231611 -2.107741 -0.152099 13 6 0 0.752881 -1.211493 0.226085 14 6 0 1.389435 1.189266 0.321275 15 1 0 1.810599 2.078296 -0.110112 16 1 0 0.921989 1.305671 1.278623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 H 2.091207 3.040817 0.000000 4 H 2.094665 2.422219 1.820759 0.000000 5 C 1.316747 2.074256 1.071714 1.074174 0.000000 6 C 1.506095 2.207963 2.733594 3.471960 2.485538 7 H 2.146582 2.428730 3.714053 4.226097 3.334552 8 H 2.142569 3.041680 2.553737 3.754577 2.694105 9 C 2.943133 3.691678 2.865851 3.868384 3.062737 10 H 3.691681 4.570186 3.140074 4.499341 3.646375 11 H 2.762138 2.949635 4.015658 4.385904 3.650510 12 H 3.448462 4.008280 4.190280 5.181383 4.215304 13 C 2.520218 3.080108 3.377198 4.172242 3.263860 14 C 3.062734 3.646369 2.813517 3.327924 2.852180 15 H 3.868383 4.499337 3.070725 3.627866 3.327926 16 H 2.865845 3.140064 3.152735 3.070718 2.813512 6 7 8 9 10 6 C 0.000000 7 H 1.084189 0.000000 8 H 1.083731 1.753559 0.000000 9 C 2.520218 3.448463 2.762138 0.000000 10 H 3.080111 4.008282 2.949640 1.075994 0.000000 11 H 2.175941 2.483300 3.056506 2.142569 3.041679 12 H 2.178762 2.481955 2.483300 2.146582 2.428728 13 C 1.572200 2.178762 2.175941 1.506095 2.207963 14 C 3.263859 4.215304 3.650508 1.316747 2.074255 15 H 4.172241 5.181383 4.385903 2.094665 2.422219 16 H 3.377195 4.190279 4.015655 2.091207 3.040817 11 12 13 14 15 11 H 0.000000 12 H 1.753559 0.000000 13 C 1.083731 1.084189 0.000000 14 C 2.694108 3.334553 2.485539 0.000000 15 H 3.754579 4.226097 3.471960 1.074174 0.000000 16 H 2.553741 3.714056 2.733596 1.071714 1.820759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6360710 3.4712375 2.2622545 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7550086031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680114185 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002887445 -0.000461552 -0.000218105 2 1 -0.000255060 -0.000261615 -0.000054828 3 1 -0.000853803 0.000159591 -0.000031987 4 1 -0.001336310 -0.000425942 -0.000180577 5 6 -0.010407170 -0.000789065 -0.000634616 6 6 0.000712802 0.001446714 -0.000936996 7 1 0.000076528 0.000059515 -0.000286452 8 1 0.000166013 0.000272438 -0.000062181 9 6 0.002887389 -0.000461579 0.000218022 10 1 0.000255033 -0.000261613 0.000054813 11 1 -0.000166005 0.000272451 0.000062183 12 1 -0.000076525 0.000059517 0.000286463 13 6 -0.000712747 0.001446740 0.000937038 14 6 0.010407184 -0.000789224 0.000634648 15 1 0.001336295 -0.000425944 0.000180576 16 1 0.000853822 0.000159568 0.000031998 ------------------------------------------------------------------- Cartesian Forces: Max 0.010407184 RMS 0.002277613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001471 at pt 70 Maximum DWI gradient std dev = 0.016746338 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.02641 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450689 0.022184 0.289183 2 1 0 -1.916837 -0.062023 1.255353 3 1 0 -0.949211 1.310677 -1.279552 4 1 0 -1.854956 2.068967 0.106661 5 6 0 -1.417371 1.187270 -0.323175 6 6 0 -0.750923 -1.207412 -0.228942 7 1 0 -1.229439 -2.106813 0.142377 8 1 0 -0.783458 -1.235020 -1.311907 9 6 0 1.450691 0.022169 -0.289182 10 1 0 1.916842 -0.062043 -1.255350 11 1 0 0.783445 -1.235031 1.311906 12 1 0 1.229417 -2.106826 -0.142379 13 6 0 0.750911 -1.207420 0.228941 14 6 0 1.417382 1.187256 0.323175 15 1 0 1.854978 2.068948 -0.106661 16 1 0 0.949219 1.310669 1.279550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076043 0.000000 3 H 2.091082 3.040781 0.000000 4 H 2.094294 2.421661 1.821254 0.000000 5 C 1.316631 2.074114 1.071942 1.074072 0.000000 6 C 1.506663 2.207805 2.735667 3.473641 2.487475 7 H 2.145491 2.427426 3.712095 4.222522 3.332123 8 H 2.142253 3.041594 2.551293 3.751903 2.692011 9 C 2.958464 3.705795 2.898381 3.908117 3.095867 10 H 3.705798 4.582654 3.177924 4.541227 3.680585 11 H 2.760056 2.944600 4.024721 4.396610 3.658500 12 H 3.449913 4.004222 4.209383 5.197368 4.229568 13 C 2.522420 3.079341 3.392164 4.188104 3.277319 14 C 3.095865 3.680580 2.860896 3.395952 2.907506 15 H 3.908116 4.541223 3.132750 3.716062 3.395954 16 H 2.898375 3.177915 3.186383 3.132744 2.860892 6 7 8 9 10 6 C 0.000000 7 H 1.084333 0.000000 8 H 1.083805 1.753244 0.000000 9 C 2.522420 3.449913 2.760056 0.000000 10 H 3.079343 4.004224 2.944604 1.076043 0.000000 11 H 2.174687 2.485861 3.056072 2.142253 3.041593 12 H 2.176738 2.475290 2.485861 2.145491 2.427425 13 C 1.570084 2.176738 2.174687 1.506663 2.207805 14 C 3.277318 4.229567 3.658498 1.316631 2.074114 15 H 4.188104 5.197368 4.396609 2.094294 2.421660 16 H 3.392162 4.209382 4.024717 2.091082 3.040781 11 12 13 14 15 11 H 0.000000 12 H 1.753244 0.000000 13 C 1.083805 1.084333 0.000000 14 C 2.692013 3.332123 2.487476 0.000000 15 H 3.751905 4.222522 3.473641 1.074072 0.000000 16 H 2.551296 3.712097 2.735668 1.071942 1.821254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537161 3.4037118 2.2383433 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2228276766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000115 0.000000 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681627460 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002613240 -0.000445192 -0.000275487 2 1 -0.000199372 -0.000234081 -0.000040580 3 1 -0.000786979 0.000130257 -0.000037058 4 1 -0.001135468 -0.000360144 -0.000106186 5 6 -0.009111330 -0.000809770 -0.000408035 6 6 0.000612643 0.001381356 -0.001027170 7 1 0.000076367 0.000066890 -0.000300470 8 1 0.000169516 0.000270753 -0.000056270 9 6 0.002613195 -0.000445215 0.000275423 10 1 0.000199350 -0.000234078 0.000040571 11 1 -0.000169510 0.000270764 0.000056271 12 1 -0.000076364 0.000066892 0.000300478 13 6 -0.000612600 0.001381377 0.001027202 14 6 0.009111341 -0.000809899 0.000408060 15 1 0.001135457 -0.000360149 0.000106186 16 1 0.000786995 0.000130238 0.000037065 ------------------------------------------------------------------- Cartesian Forces: Max 0.009111341 RMS 0.002006762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001357 at pt 70 Maximum DWI gradient std dev = 0.016375929 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.34070 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458729 0.020168 0.288629 2 1 0 -1.923921 -0.071115 1.254676 3 1 0 -0.977751 1.315564 -1.280723 4 1 0 -1.897765 2.059340 0.104554 5 6 0 -1.445154 1.185073 -0.324661 6 6 0 -0.748937 -1.203000 -0.232428 7 1 0 -1.227203 -2.105900 0.131054 8 1 0 -0.776762 -1.224502 -1.315738 9 6 0 1.458730 0.020153 -0.288628 10 1 0 1.923925 -0.071135 -1.254674 11 1 0 0.776750 -1.224512 1.315738 12 1 0 1.227181 -2.105913 -0.131055 13 6 0 0.748925 -1.203008 0.232428 14 6 0 1.445165 1.185059 0.324660 15 1 0 1.897786 2.059321 -0.104553 16 1 0 0.977760 1.315555 1.280721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 H 2.090994 3.040783 0.000000 4 H 2.094006 2.421219 1.821707 0.000000 5 C 1.316554 2.074013 1.072170 1.073976 0.000000 6 C 1.507131 2.207540 2.737598 3.475086 2.489201 7 H 2.144434 2.426581 3.709684 4.218955 3.329517 8 H 2.142026 3.041925 2.548246 3.749332 2.689802 9 C 2.974020 3.719200 2.932369 3.947016 3.129039 10 H 3.719202 4.593773 3.216106 4.581674 3.713984 11 H 2.757089 2.937290 4.033840 4.404960 3.665223 12 H 3.451154 3.998762 4.229653 5.212497 4.243754 13 C 2.524491 3.077382 3.407968 4.202884 3.290481 14 C 3.129036 3.713979 2.909435 3.462369 2.962358 15 H 3.947015 4.581670 3.194568 3.801307 3.462370 16 H 2.932363 3.216098 3.222579 3.194563 2.909431 6 7 8 9 10 6 C 0.000000 7 H 1.084475 0.000000 8 H 1.083880 1.752988 0.000000 9 C 2.524491 3.451154 2.757090 0.000000 10 H 3.077384 3.998764 2.937293 1.076096 0.000000 11 H 2.173707 2.489206 3.055824 2.142026 3.041924 12 H 2.174987 2.468339 2.489206 2.144434 2.426580 13 C 1.568337 2.174987 2.173707 1.507131 2.207540 14 C 3.290480 4.243753 3.665221 1.316554 2.074013 15 H 4.202883 5.212497 4.404959 2.094006 2.421219 16 H 3.407965 4.229651 4.033837 2.090994 3.040783 11 12 13 14 15 11 H 0.000000 12 H 1.752988 0.000000 13 C 1.083880 1.084475 0.000000 14 C 2.689804 3.329518 2.489201 0.000000 15 H 3.749334 4.218955 3.475087 1.073976 0.000000 16 H 2.548249 3.709685 2.737599 1.072170 1.821707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6729050 3.3379376 2.2149598 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7072145946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000099 0.000000 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682958922 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002302281 -0.000410221 -0.000324452 2 1 -0.000146403 -0.000206500 -0.000029598 3 1 -0.000724726 0.000103586 -0.000037421 4 1 -0.000967410 -0.000299270 -0.000044568 5 6 -0.007964288 -0.000826876 -0.000232130 6 6 0.000541676 0.001295340 -0.001094332 7 1 0.000077577 0.000077196 -0.000311395 8 1 0.000171879 0.000266802 -0.000043912 9 6 0.002302245 -0.000410238 0.000324402 10 1 0.000146384 -0.000206497 0.000029594 11 1 -0.000171874 0.000266810 0.000043912 12 1 -0.000077575 0.000077198 0.000311401 13 6 -0.000541642 0.001295356 0.001094355 14 6 0.007964298 -0.000826980 0.000232150 15 1 0.000967401 -0.000299276 0.000044569 16 1 0.000724741 0.000103571 0.000037424 ------------------------------------------------------------------- Cartesian Forces: Max 0.007964298 RMS 0.001764840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001242 at pt 70 Maximum DWI gradient std dev = 0.017480353 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.65500 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466734 0.017986 0.287905 2 1 0 -1.929725 -0.080465 1.254370 3 1 0 -1.007576 1.320335 -1.282159 4 1 0 -1.939091 2.049458 0.103771 5 6 0 -1.472753 1.182694 -0.325764 6 6 0 -0.746879 -1.198283 -0.236564 7 1 0 -1.224951 -2.104962 0.118072 8 1 0 -0.769065 -1.212858 -1.320194 9 6 0 1.466735 0.017970 -0.287905 10 1 0 1.929728 -0.080486 -1.254368 11 1 0 0.769053 -1.212867 1.320193 12 1 0 1.224929 -2.104975 -0.118073 13 6 0 0.746867 -1.198291 0.236563 14 6 0 1.472764 1.182679 0.325764 15 1 0 1.939111 2.049438 -0.103771 16 1 0 1.007585 1.320325 1.282157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076154 0.000000 3 H 2.090942 3.040818 0.000000 4 H 2.093778 2.420855 1.822126 0.000000 5 C 1.316500 2.073938 1.072392 1.073896 0.000000 6 C 1.507504 2.207153 2.739465 3.476351 2.490763 7 H 2.143410 2.426204 3.706825 4.215377 3.326721 8 H 2.141891 3.042667 2.544680 3.746911 2.687514 9 C 2.989447 3.731520 2.967644 3.984972 3.162057 10 H 3.731522 4.603167 3.254355 4.620494 3.746305 11 H 2.753063 2.927468 4.042989 4.410951 3.670637 12 H 3.452076 3.991752 4.251108 5.226811 4.257862 13 C 2.526261 3.074022 3.424626 4.216619 3.303334 14 C 3.162054 3.746301 2.959130 3.527228 3.016713 15 H 3.984970 4.620490 3.256249 3.883751 3.527229 16 H 2.967639 3.254347 3.261379 3.256245 2.959127 6 7 8 9 10 6 C 0.000000 7 H 1.084613 0.000000 8 H 1.083955 1.752794 0.000000 9 C 2.526261 3.452076 2.753063 0.000000 10 H 3.074024 3.991753 2.927471 1.076154 0.000000 11 H 2.172960 2.493387 3.055724 2.141891 3.042666 12 H 2.173513 2.461234 2.493387 2.143410 2.426204 13 C 1.566884 2.173513 2.172960 1.507504 2.207153 14 C 3.303332 4.257861 3.670636 1.316500 2.073938 15 H 4.216618 5.226810 4.410950 2.093778 2.420855 16 H 3.424623 4.251106 4.042985 2.090942 3.040818 11 12 13 14 15 11 H 0.000000 12 H 1.752794 0.000000 13 C 1.083955 1.084613 0.000000 14 C 2.687515 3.326722 2.490763 0.000000 15 H 3.746912 4.215378 3.476351 1.073896 0.000000 16 H 2.544682 3.706826 2.739465 1.072392 1.822126 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6935113 3.2742234 2.1922343 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2114414310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000078 0.000000 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684130008 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001983792 -0.000361472 -0.000364097 2 1 -0.000098433 -0.000178836 -0.000022792 3 1 -0.000665932 0.000078861 -0.000034037 4 1 -0.000822087 -0.000249713 0.000002541 5 6 -0.006957523 -0.000833292 -0.000097755 6 6 0.000492464 0.001195242 -0.001133801 7 1 0.000079927 0.000089213 -0.000317714 8 1 0.000171381 0.000260040 -0.000025747 9 6 0.001983763 -0.000361485 0.000364057 10 1 0.000098417 -0.000178834 0.000022793 11 1 -0.000171376 0.000260047 0.000025746 12 1 -0.000079926 0.000089216 0.000317719 13 6 -0.000492439 0.001195256 0.001133818 14 6 0.006957531 -0.000833374 0.000097772 15 1 0.000822080 -0.000249721 -0.000002539 16 1 0.000665944 0.000078849 0.000034037 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957531 RMS 0.001550680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001133 at pt 69 Maximum DWI gradient std dev = 0.020849127 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 5.96929 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474560 0.015667 0.287011 2 1 0 -1.934092 -0.089985 1.254438 3 1 0 -1.038632 1.324951 -1.283879 4 1 0 -1.978979 2.039344 0.104256 5 6 0 -1.500155 1.180132 -0.326531 6 6 0 -0.744703 -1.193297 -0.241330 7 1 0 -1.222690 -2.103968 0.103460 8 1 0 -0.760369 -1.200121 -1.325223 9 6 0 1.474561 0.015651 -0.287010 10 1 0 1.934094 -0.090006 -1.254436 11 1 0 0.760357 -1.200130 1.325223 12 1 0 1.222669 -2.103981 -0.103462 13 6 0 0.744691 -1.193305 0.241329 14 6 0 1.500166 1.180117 0.326531 15 1 0 1.978999 2.039323 -0.104256 16 1 0 1.038642 1.324941 1.283878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 H 2.090922 3.040879 0.000000 4 H 2.093587 2.420532 1.822506 0.000000 5 C 1.316461 2.073876 1.072609 1.073823 0.000000 6 C 1.507789 2.206641 2.741327 3.477475 2.492214 7 H 2.142424 2.426308 3.703522 4.211770 3.323732 8 H 2.141847 3.043793 2.540694 3.744670 2.685195 9 C 3.004467 3.742477 3.004023 4.021860 3.194764 10 H 3.742479 4.610565 3.292426 4.657501 3.777344 11 H 2.747890 2.915045 4.052136 4.414625 3.674759 12 H 3.452596 3.983115 4.273691 5.240309 4.271876 13 C 2.527603 3.069134 3.442109 4.229325 3.315872 14 C 3.194762 3.777340 3.009966 3.590561 3.070573 15 H 4.021859 4.657497 3.317821 3.963467 3.590562 16 H 3.004018 3.292420 3.302793 3.317818 3.009963 6 7 8 9 10 6 C 0.000000 7 H 1.084746 0.000000 8 H 1.084028 1.752661 0.000000 9 C 2.527603 3.452596 2.747890 0.000000 10 H 3.069135 3.983116 2.915047 1.076218 0.000000 11 H 2.172404 2.498420 3.055728 2.141847 3.043793 12 H 2.172304 2.454098 2.498420 2.142424 2.426307 13 C 1.565649 2.172304 2.172404 1.507789 2.206641 14 C 3.315870 4.271875 3.674757 1.316461 2.073876 15 H 4.229324 5.240308 4.414623 2.093587 2.420531 16 H 3.442107 4.273690 4.052133 2.090922 3.040879 11 12 13 14 15 11 H 0.000000 12 H 1.752661 0.000000 13 C 1.084028 1.084746 0.000000 14 C 2.685196 3.323732 2.492214 0.000000 15 H 3.744670 4.211770 3.477475 1.073823 0.000000 16 H 2.540696 3.703523 2.741327 1.072609 1.822506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7154218 3.2127576 2.1702529 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7377316751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000054 0.000000 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685159703 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 8.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.91D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001679994 -0.000300466 -0.000394768 2 1 -0.000056224 -0.000151413 -0.000020760 3 1 -0.000611469 0.000056010 -0.000026286 4 1 -0.000700376 -0.000205903 0.000038335 5 6 -0.006067633 -0.000839336 -0.000001624 6 6 0.000449334 0.001089093 -0.001143597 7 1 0.000083393 0.000102128 -0.000318072 8 1 0.000167504 0.000249922 -0.000002862 9 6 0.001679971 -0.000300474 0.000394738 10 1 0.000056211 -0.000151411 0.000020764 11 1 -0.000167501 0.000249927 0.000002862 12 1 -0.000083392 0.000102130 0.000318075 13 6 -0.000449315 0.001089105 0.001143609 14 6 0.006067641 -0.000839402 0.000001637 15 1 0.000700370 -0.000205912 -0.000038332 16 1 0.000611481 0.000056001 0.000026283 ------------------------------------------------------------------- Cartesian Forces: Max 0.006067641 RMS 0.001360649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001086 at pt 66 Maximum DWI gradient std dev = 0.022078282 at pt 63 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.28357 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481902 0.013327 0.285930 2 1 0 -1.936165 -0.099126 1.255150 3 1 0 -1.071556 1.328939 -1.286321 4 1 0 -2.016984 2.029153 0.106205 5 6 0 -1.527436 1.177258 -0.327088 6 6 0 -0.742405 -1.188051 -0.246642 7 1 0 -1.220394 -2.102738 0.087416 8 1 0 -0.750804 -1.186387 -1.330607 9 6 0 1.481903 0.013311 -0.285930 10 1 0 1.936168 -0.099146 -1.255148 11 1 0 0.750792 -1.186396 1.330607 12 1 0 1.220373 -2.102751 -0.087417 13 6 0 0.742394 -1.188059 0.246642 14 6 0 1.527447 1.177243 0.327088 15 1 0 2.017004 2.029132 -0.106204 16 1 0 1.071566 1.328929 1.286320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 H 2.090740 3.040723 0.000000 4 H 2.093363 2.419954 1.822981 0.000000 5 C 1.316283 2.073570 1.072829 1.073836 0.000000 6 C 1.507911 2.205947 2.743085 3.478427 2.493478 7 H 2.141384 2.427013 3.699421 4.208020 3.320311 8 H 2.141730 3.045219 2.536081 3.742637 2.682727 9 C 3.018470 3.751101 3.041679 4.057042 3.226854 10 H 3.751102 4.614819 3.329685 4.691518 3.806187 11 H 2.741460 2.899585 4.061549 4.415823 3.677654 12 H 3.452457 3.972497 4.297303 5.252675 4.285599 13 C 2.528312 3.062277 3.460588 4.240794 3.328066 14 C 3.226852 3.806183 3.062829 3.652058 3.124142 15 H 4.057041 4.691515 3.379667 4.039575 3.652059 16 H 3.041675 3.329679 3.348352 3.379664 3.062826 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.083999 1.752428 0.000000 9 C 2.528312 3.452457 2.741460 0.000000 10 H 3.062279 3.972498 2.899586 1.076284 0.000000 11 H 2.171947 2.504153 3.055626 2.141731 3.045218 12 H 2.171296 2.447020 2.504153 2.141384 2.427013 13 C 1.564595 2.171296 2.171947 1.507912 2.205947 14 C 3.328064 4.285598 3.677652 1.316283 2.073570 15 H 4.240793 5.252674 4.415822 2.093363 2.419954 16 H 3.460586 4.297301 4.061546 2.090740 3.040723 11 12 13 14 15 11 H 0.000000 12 H 1.752428 0.000000 13 C 1.083999 1.084767 0.000000 14 C 2.682728 3.320312 2.493478 0.000000 15 H 3.742638 4.208020 3.478427 1.073836 0.000000 16 H 2.536083 3.699422 2.743085 1.072829 1.822981 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7389122 3.1538343 2.1492866 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2979086567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000015 0.000000 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686064977 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001431077 -0.000345454 -0.000276420 2 1 -0.000016961 -0.000146238 -0.000011207 3 1 -0.000561313 0.000058567 -0.000010152 4 1 -0.000590451 -0.000218813 0.000019858 5 6 -0.005274544 -0.000650528 -0.000018629 6 6 0.000438363 0.001014539 -0.001101041 7 1 0.000055634 0.000053883 -0.000286317 8 1 0.000161735 0.000234073 -0.000050956 9 6 0.001431056 -0.000345460 0.000276404 10 1 0.000016952 -0.000146236 0.000011204 11 1 -0.000161732 0.000234078 0.000050956 12 1 -0.000055633 0.000053884 0.000286319 13 6 -0.000438350 0.001014551 0.001101049 14 6 0.005274552 -0.000650586 0.000018636 15 1 0.000590449 -0.000218817 -0.000019859 16 1 0.000561319 0.000058559 0.000010155 ------------------------------------------------------------------- Cartesian Forces: Max 0.005274552 RMS 0.001187271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000288 at pt 74 Maximum DWI gradient std dev = 0.016411751 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.59788 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488969 0.010872 0.284825 2 1 0 -1.937146 -0.108537 1.256164 3 1 0 -1.105039 1.332968 -1.288834 4 1 0 -2.054307 2.018799 0.108766 5 6 0 -1.554490 1.174337 -0.327430 6 6 0 -0.739950 -1.182676 -0.252467 7 1 0 -1.218160 -2.101595 0.070020 8 1 0 -0.740392 -1.171774 -1.336527 9 6 0 1.488970 0.010856 -0.284825 10 1 0 1.937148 -0.108558 -1.256163 11 1 0 0.740380 -1.171783 1.336527 12 1 0 1.218138 -2.101608 -0.070021 13 6 0 0.739938 -1.182684 0.252467 14 6 0 1.554501 1.174321 0.327430 15 1 0 2.054327 2.018779 -0.108766 16 1 0 1.105049 1.332958 1.288833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076392 0.000000 3 H 2.090872 3.040947 0.000000 4 H 2.093413 2.419878 1.823393 0.000000 5 C 1.316359 2.073636 1.073065 1.073872 0.000000 6 C 1.508068 2.205226 2.745143 3.479579 2.494916 7 H 2.140560 2.428201 3.695336 4.204557 3.317050 8 H 2.141916 3.047087 2.531596 3.740990 2.680536 9 C 3.031934 3.758613 3.079756 4.091645 3.258551 10 H 3.758615 4.617568 3.366595 4.724446 3.834044 11 H 2.733998 2.882030 4.070856 4.415596 3.679601 12 H 3.452089 3.960671 4.321918 5.264848 4.299482 13 C 2.528567 3.054174 3.479663 4.251817 3.340094 14 C 3.258549 3.834041 3.116188 3.712741 3.177210 15 H 4.091644 4.724443 3.441582 4.114388 3.712742 16 H 3.079752 3.366590 3.395417 3.441579 3.116186 6 7 8 9 10 6 C 0.000000 7 H 1.084941 0.000000 8 H 1.084115 1.752485 0.000000 9 C 2.528567 3.452089 2.733998 0.000000 10 H 3.054175 3.960672 2.882031 1.076392 0.000000 11 H 2.171727 2.510870 3.055798 2.141916 3.047087 12 H 2.170676 2.440320 2.510870 2.140560 2.428200 13 C 1.563658 2.170676 2.171727 1.508068 2.205226 14 C 3.340093 4.299481 3.679599 1.316359 2.073635 15 H 4.251816 5.264847 4.415595 2.093413 2.419878 16 H 3.479661 4.321916 4.070854 2.090872 3.040947 11 12 13 14 15 11 H 0.000000 12 H 1.752485 0.000000 13 C 1.084115 1.084941 0.000000 14 C 2.680536 3.317050 2.494916 0.000000 15 H 3.740991 4.204557 3.479579 1.073872 0.000000 16 H 2.531597 3.695337 2.745143 1.073065 1.823393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7627581 3.0969791 2.1288676 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8644362529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686858697 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001227683 -0.000158270 -0.000346052 2 1 0.000019297 -0.000114736 -0.000041636 3 1 -0.000530989 0.000032697 0.000027157 4 1 -0.000472500 -0.000249196 0.000013721 5 6 -0.004578347 -0.000725072 0.000085210 6 6 0.000376395 0.000896139 -0.001057035 7 1 0.000077172 0.000100823 -0.000282558 8 1 0.000146731 0.000217637 0.000014429 9 6 0.001227667 -0.000158272 0.000346041 10 1 -0.000019304 -0.000114734 0.000041636 11 1 -0.000146729 0.000217640 -0.000014430 12 1 -0.000077171 0.000100826 0.000282560 13 6 -0.000376386 0.000896150 0.001057041 14 6 0.004578353 -0.000725124 -0.000085205 15 1 0.000472498 -0.000249198 -0.000013722 16 1 0.000530995 0.000032690 -0.000027156 ------------------------------------------------------------------- Cartesian Forces: Max 0.004578353 RMS 0.001039992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000785 at pt 69 Maximum DWI gradient std dev = 0.039537418 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91219 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495762 0.008454 0.283553 2 1 0 -1.936796 -0.117643 1.257401 3 1 0 -1.139623 1.336494 -1.291700 4 1 0 -2.090533 2.008070 0.112047 5 6 0 -1.581369 1.171110 -0.327659 6 6 0 -0.737413 -1.177063 -0.258588 7 1 0 -1.215798 -2.100154 0.051850 8 1 0 -0.729520 -1.156524 -1.342532 9 6 0 1.495763 0.008439 -0.283553 10 1 0 1.936797 -0.117663 -1.257400 11 1 0 0.729509 -1.156533 1.342532 12 1 0 1.215777 -2.100167 -0.051851 13 6 0 0.737401 -1.177071 0.258588 14 6 0 1.581380 1.171094 0.327659 15 1 0 2.090553 2.008049 -0.112047 16 1 0 1.139634 1.336483 1.291699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076472 0.000000 3 H 2.090920 3.041038 0.000000 4 H 2.093235 2.419530 1.823664 0.000000 5 C 1.316312 2.073554 1.073250 1.073821 0.000000 6 C 1.508132 2.204340 2.747192 3.480429 2.496187 7 H 2.139695 2.429721 3.690729 4.200749 3.313433 8 H 2.142067 3.049007 2.527035 3.739360 2.678338 9 C 3.044804 3.764690 3.118550 4.125112 3.289755 10 H 3.764691 4.618327 3.402956 4.755367 3.860420 11 H 2.725887 2.862817 4.080198 4.413779 3.680708 12 H 3.451264 3.947564 4.346927 5.275999 4.312928 13 C 2.528460 3.044888 3.499232 4.261903 3.351766 14 C 3.289753 3.860417 3.170731 3.772262 3.229925 15 H 4.125110 4.755364 3.503799 4.187088 3.772263 16 H 3.118546 3.402951 3.445136 3.503797 3.170729 6 7 8 9 10 6 C 0.000000 7 H 1.085044 0.000000 8 H 1.084167 1.752485 0.000000 9 C 2.528460 3.451264 2.725887 0.000000 10 H 3.044889 3.947564 2.862818 1.076472 0.000000 11 H 2.171604 2.518035 3.055868 2.142068 3.049006 12 H 2.170210 2.433786 2.518035 2.139695 2.429721 13 C 1.562865 2.170210 2.171604 1.508132 2.204340 14 C 3.351765 4.312927 3.680707 1.316312 2.073554 15 H 4.261902 5.275998 4.413778 2.093235 2.419530 16 H 3.499230 4.346926 4.080195 2.090920 3.041038 11 12 13 14 15 11 H 0.000000 12 H 1.752485 0.000000 13 C 1.084167 1.085044 0.000000 14 C 2.678339 3.313434 2.496187 0.000000 15 H 3.739361 4.200750 3.480429 1.073821 0.000000 16 H 2.527036 3.690730 2.747192 1.073250 1.823664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7883891 3.0420953 2.1091849 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4585389316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687553101 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001025068 -0.000092492 -0.000340534 2 1 0.000038323 -0.000088381 -0.000051668 3 1 -0.000481865 0.000013211 0.000044151 4 1 -0.000400308 -0.000221251 0.000021161 5 6 -0.003966309 -0.000711473 0.000089333 6 6 0.000336257 0.000794742 -0.000967247 7 1 0.000079929 0.000108571 -0.000260980 8 1 0.000130553 0.000197092 0.000037725 9 6 0.001025056 -0.000092492 0.000340526 10 1 -0.000038328 -0.000088378 0.000051668 11 1 -0.000130551 0.000197095 -0.000037726 12 1 -0.000079928 0.000108573 0.000260981 13 6 -0.000336250 0.000794751 0.000967252 14 6 0.003966313 -0.000711516 -0.000089329 15 1 0.000400307 -0.000221254 -0.000021162 16 1 0.000481870 0.000013204 -0.000044151 ------------------------------------------------------------------- Cartesian Forces: Max 0.003966313 RMS 0.000906019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000751 at pt 68 Maximum DWI gradient std dev = 0.047677819 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22650 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502260 0.006106 0.282186 2 1 0 -1.935331 -0.126349 1.258844 3 1 0 -1.175040 1.339493 -1.294908 4 1 0 -2.126031 1.997102 0.115695 5 6 0 -1.608151 1.167628 -0.327905 6 6 0 -0.734808 -1.171288 -0.264857 7 1 0 -1.213326 -2.098470 0.033259 8 1 0 -0.718409 -1.140868 -1.348512 9 6 0 1.502261 0.006090 -0.282185 10 1 0 1.935332 -0.126369 -1.258843 11 1 0 0.718398 -1.140876 1.348512 12 1 0 1.213305 -2.098483 -0.033260 13 6 0 0.734796 -1.171296 0.264856 14 6 0 1.608162 1.167612 0.327905 15 1 0 2.126051 1.997080 -0.115695 16 1 0 1.175051 1.339481 1.294907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076548 0.000000 3 H 2.090985 3.041115 0.000000 4 H 2.093054 2.419132 1.823906 0.000000 5 C 1.316267 2.073451 1.073413 1.073782 0.000000 6 C 1.508143 2.203365 2.749333 3.481238 2.497445 7 H 2.138852 2.431586 3.685794 4.196848 3.309641 8 H 2.142229 3.050976 2.522613 3.737935 2.676272 9 C 3.057067 3.769529 3.157770 4.157756 3.320530 10 H 3.769530 4.617443 3.438672 4.784679 3.885530 11 H 2.717341 2.842461 4.089622 4.411068 3.681358 12 H 3.450086 3.933542 4.372142 5.286508 4.326073 13 C 2.528042 3.034717 3.519148 4.271455 3.363233 14 C 3.320529 3.885527 3.226341 3.831094 3.282492 15 H 4.157755 4.784676 3.566534 4.258373 3.831094 16 H 3.157767 3.438668 3.497152 3.566532 3.226340 6 7 8 9 10 6 C 0.000000 7 H 1.085135 0.000000 8 H 1.084206 1.752494 0.000000 9 C 2.528042 3.450086 2.717341 0.000000 10 H 3.034718 3.933543 2.842462 1.076548 0.000000 11 H 2.171564 2.525556 3.055872 2.142230 3.050976 12 H 2.169901 2.427543 2.525556 2.138852 2.431586 13 C 1.562157 2.169901 2.171564 1.508143 2.203365 14 C 3.363232 4.326072 3.681357 1.316267 2.073451 15 H 4.271454 5.286507 4.411067 2.093054 2.419132 16 H 3.519146 4.372140 4.089620 2.090985 3.041115 11 12 13 14 15 11 H 0.000000 12 H 1.752494 0.000000 13 C 1.084206 1.085135 0.000000 14 C 2.676273 3.309641 2.497445 0.000000 15 H 3.737935 4.196848 3.481238 1.073782 0.000000 16 H 2.522614 3.685795 2.749333 1.073413 1.823906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8153689 2.9889183 2.0900494 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0703367264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 0.000027 0.000000 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688157388 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000861339 -0.000017008 -0.000330034 2 1 0.000049931 -0.000063657 -0.000059724 3 1 -0.000433526 -0.000004271 0.000056044 4 1 -0.000335739 -0.000199006 0.000021026 5 6 -0.003422680 -0.000700958 0.000083545 6 6 0.000292017 0.000699180 -0.000856317 7 1 0.000079908 0.000112148 -0.000232857 8 1 0.000112009 0.000173586 0.000054713 9 6 0.000861330 -0.000017007 0.000330028 10 1 -0.000049935 -0.000063655 0.000059725 11 1 -0.000112007 0.000173589 -0.000054714 12 1 -0.000079907 0.000112150 0.000232858 13 6 -0.000292012 0.000699188 0.000856320 14 6 0.003422683 -0.000700995 -0.000083542 15 1 0.000335738 -0.000199008 -0.000021027 16 1 0.000433530 -0.000004277 -0.000056045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003422683 RMS 0.000786460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000676 at pt 68 Maximum DWI gradient std dev = 0.057078209 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.54083 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508538 0.003895 0.280764 2 1 0 -1.932964 -0.134471 1.260474 3 1 0 -1.211223 1.341786 -1.298541 4 1 0 -2.160984 1.985903 0.119361 5 6 0 -1.634903 1.163853 -0.328303 6 6 0 -0.732194 -1.165365 -0.271094 7 1 0 -1.210714 -2.096498 0.014715 8 1 0 -0.707367 -1.125059 -1.354287 9 6 0 1.508538 0.003880 -0.280764 10 1 0 1.932964 -0.134491 -1.260473 11 1 0 0.707356 -1.125067 1.354287 12 1 0 1.210693 -2.096511 -0.014716 13 6 0 0.732182 -1.165373 0.271094 14 6 0 1.634914 1.163836 0.328303 15 1 0 2.161004 1.985881 -0.119361 16 1 0 1.211235 1.341774 1.298540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076621 0.000000 3 H 2.091065 3.041184 0.000000 4 H 2.092867 2.418702 1.824111 0.000000 5 C 1.316219 2.073330 1.073558 1.073746 0.000000 6 C 1.508121 2.202337 2.751531 3.482009 2.498682 7 H 2.138021 2.433744 3.680549 4.192847 3.305675 8 H 2.142384 3.052921 2.518393 3.736673 2.674338 9 C 3.068886 3.773392 3.197337 4.189739 3.350973 10 H 3.773393 4.615254 3.473724 4.812528 3.909516 11 H 2.708725 2.821590 4.099245 4.408010 3.681907 12 H 3.448656 3.918965 4.397246 5.296441 4.338862 13 C 2.527471 3.024009 3.539268 4.280651 3.374561 14 C 3.350972 3.909513 3.283106 3.889511 3.335092 15 H 4.189737 4.812526 3.630047 4.328575 3.889511 16 H 3.197335 3.473720 3.551498 3.630045 3.283105 6 7 8 9 10 6 C 0.000000 7 H 1.085209 0.000000 8 H 1.084228 1.752490 0.000000 9 C 2.527471 3.448656 2.708725 0.000000 10 H 3.024010 3.918965 2.821591 1.076621 0.000000 11 H 2.171587 2.533204 3.055784 2.142384 3.052921 12 H 2.169694 2.421586 2.533204 2.138021 2.433743 13 C 1.561526 2.169694 2.171587 1.508121 2.202337 14 C 3.374560 4.338861 3.681906 1.316219 2.073330 15 H 4.280650 5.296440 4.408009 2.092867 2.418702 16 H 3.539267 4.397244 4.099243 2.091065 3.041184 11 12 13 14 15 11 H 0.000000 12 H 1.752490 0.000000 13 C 1.084228 1.085209 0.000000 14 C 2.674339 3.305675 2.498682 0.000000 15 H 3.736674 4.192847 3.482009 1.073746 0.000000 16 H 2.518393 3.680549 2.751531 1.073558 1.824111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8438118 2.9371039 2.0713152 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6960386401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 0.000031 0.000000 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688679566 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000723111 0.000059799 -0.000314025 2 1 0.000055678 -0.000039641 -0.000065640 3 1 -0.000385685 -0.000020724 0.000065163 4 1 -0.000279991 -0.000178581 0.000017825 5 6 -0.002937002 -0.000690578 0.000064750 6 6 0.000244748 0.000613259 -0.000728425 7 1 0.000075037 0.000107743 -0.000199151 8 1 0.000092255 0.000148736 0.000061003 9 6 0.000723105 0.000059801 0.000314021 10 1 -0.000055682 -0.000039639 0.000065641 11 1 -0.000092254 0.000148737 -0.000061003 12 1 -0.000075036 0.000107745 0.000199151 13 6 -0.000244743 0.000613266 0.000728427 14 6 0.002937003 -0.000690610 -0.000064748 15 1 0.000279989 -0.000178583 -0.000017825 16 1 0.000385688 -0.000020729 -0.000065164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002937003 RMS 0.000678940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000628 at pt 68 Maximum DWI gradient std dev = 0.066367944 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.85515 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514636 0.001902 0.279339 2 1 0 -1.929829 -0.141776 1.262310 3 1 0 -1.248142 1.343165 -1.302733 4 1 0 -2.195572 1.974487 0.122681 5 6 0 -1.661699 1.159742 -0.329015 6 6 0 -0.729635 -1.159315 -0.277115 7 1 0 -1.207964 -2.094211 -0.003303 8 1 0 -0.696713 -1.109353 -1.359695 9 6 0 1.514636 0.001887 -0.279339 10 1 0 1.929829 -0.141796 -1.262309 11 1 0 0.696702 -1.109361 1.359695 12 1 0 1.207943 -2.094223 0.003302 13 6 0 0.729623 -1.159323 0.277115 14 6 0 1.661710 1.159725 0.329015 15 1 0 2.195592 1.974465 -0.122680 16 1 0 1.248154 1.343153 1.302733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076689 0.000000 3 H 2.091162 3.041249 0.000000 4 H 2.092680 2.418253 1.824280 0.000000 5 C 1.316174 2.073200 1.073686 1.073713 0.000000 6 C 1.508076 2.201291 2.753752 3.482747 2.499892 7 H 2.137200 2.436158 3.675009 4.188740 3.301541 8 H 2.142503 3.054781 2.514392 3.735517 2.672507 9 C 3.080359 3.776462 3.237176 4.221187 3.381154 10 H 3.776462 4.612013 3.508026 4.838986 3.932444 11 H 2.700387 2.800780 4.109236 4.405176 3.682746 12 H 3.447082 3.904198 4.421959 5.305900 4.351272 13 C 2.526885 3.013087 3.559483 4.289683 3.385834 14 C 3.381153 3.932441 3.341181 3.947789 3.387927 15 H 4.221186 4.838984 3.694640 4.398013 3.947789 16 H 3.237174 3.508022 3.608316 3.694638 3.341179 6 7 8 9 10 6 C 0.000000 7 H 1.085266 0.000000 8 H 1.084232 1.752461 0.000000 9 C 2.526885 3.447082 2.700387 0.000000 10 H 3.013088 3.904198 2.800781 1.076689 0.000000 11 H 2.171653 2.540756 3.055599 2.142503 3.054781 12 H 2.169538 2.415916 2.540756 2.137200 2.436157 13 C 1.560962 2.169538 2.171653 1.508076 2.201291 14 C 3.385833 4.351271 3.682745 1.316174 2.073200 15 H 4.289683 5.305899 4.405175 2.092680 2.418253 16 H 3.559482 4.421958 4.109235 2.091162 3.041249 11 12 13 14 15 11 H 0.000000 12 H 1.752461 0.000000 13 C 1.084232 1.085266 0.000000 14 C 2.672507 3.301541 2.499892 0.000000 15 H 3.735517 4.188740 3.482747 1.073713 0.000000 16 H 2.514392 3.675009 2.753752 1.073686 1.824280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8738155 2.8863623 2.0528579 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3321249615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 0.000027 0.000000 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689126771 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000605721 0.000142139 -0.000296731 2 1 0.000057343 -0.000016101 -0.000069151 3 1 -0.000339316 -0.000036655 0.000071096 4 1 -0.000231262 -0.000159151 0.000013234 5 6 -0.002500214 -0.000685725 0.000041416 6 6 0.000197117 0.000536865 -0.000593775 7 1 0.000064942 0.000095549 -0.000161648 8 1 0.000072595 0.000123089 0.000055803 9 6 0.000605717 0.000142142 0.000296728 10 1 -0.000057346 -0.000016099 0.000069152 11 1 -0.000072594 0.000123091 -0.000055803 12 1 -0.000064941 0.000095550 0.000161649 13 6 -0.000197113 0.000536870 0.000593777 14 6 0.002500213 -0.000685752 -0.000041415 15 1 0.000231261 -0.000159153 -0.000013234 16 1 0.000339319 -0.000036660 -0.000071098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500214 RMS 0.000582726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000592 at pt 45 Maximum DWI gradient std dev = 0.075842689 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16947 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520569 0.000220 0.277967 2 1 0 -1.925951 -0.147976 1.264428 3 1 0 -1.285831 1.343364 -1.307695 4 1 0 -2.229891 1.962891 0.125279 5 6 0 -1.688594 1.155244 -0.330227 6 6 0 -0.727200 -1.153164 -0.282745 7 1 0 -1.205107 -2.091586 -0.020324 8 1 0 -0.686757 -1.094011 -1.364596 9 6 0 1.520569 0.000204 -0.277967 10 1 0 1.925951 -0.147996 -1.264428 11 1 0 0.686746 -1.094019 1.364596 12 1 0 1.205085 -2.091599 0.020323 13 6 0 0.727189 -1.153172 0.282745 14 6 0 1.688605 1.155227 0.330227 15 1 0 2.229910 1.962869 -0.125278 16 1 0 1.285843 1.343351 1.307695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076755 0.000000 3 H 2.091283 3.041327 0.000000 4 H 2.092494 2.417809 1.824411 0.000000 5 C 1.316137 2.073077 1.073802 1.073677 0.000000 6 C 1.508020 2.200262 2.755947 3.483441 2.501056 7 H 2.136386 2.438816 3.669159 4.184516 3.297228 8 H 2.142568 3.056526 2.510562 3.734386 2.670720 9 C 3.091534 3.778815 3.277240 4.252140 3.411096 10 H 3.778815 4.607848 3.541408 4.863964 3.954251 11 H 2.692649 2.780507 4.119834 4.403110 3.684270 12 H 3.445471 3.889583 4.446039 5.314976 4.363285 13 C 2.526410 3.002211 3.579726 4.298717 3.397135 14 C 3.411095 3.954249 3.400802 4.006112 3.441173 15 H 4.252139 4.863962 3.760629 4.466833 4.006112 16 H 3.277238 3.541405 3.667938 3.760628 3.400801 6 7 8 9 10 6 C 0.000000 7 H 1.085309 0.000000 8 H 1.084221 1.752401 0.000000 9 C 2.526410 3.445471 2.692649 0.000000 10 H 3.002212 3.889584 2.780507 1.076755 0.000000 11 H 2.171745 2.547990 3.055323 2.142568 3.056526 12 H 2.169387 2.410535 2.547990 2.136386 2.438816 13 C 1.560457 2.169387 2.171745 1.508021 2.200262 14 C 3.397134 4.363284 3.684270 1.316137 2.073077 15 H 4.298716 5.314975 4.403109 2.092494 2.417809 16 H 3.579725 4.446038 4.119833 2.091283 3.041327 11 12 13 14 15 11 H 0.000000 12 H 1.752401 0.000000 13 C 1.084221 1.085309 0.000000 14 C 2.670720 3.297228 2.501056 0.000000 15 H 3.734386 4.184516 3.483441 1.073677 0.000000 16 H 2.510563 3.669159 2.755947 1.073802 1.824411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9054656 2.8364855 2.0345938 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9758574411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689505809 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000502586 0.000229919 -0.000280405 2 1 0.000057256 0.000008050 -0.000072762 3 1 -0.000295682 -0.000053360 0.000076692 4 1 -0.000190185 -0.000137540 0.000010187 5 6 -0.002105173 -0.000689661 0.000016683 6 6 0.000152148 0.000469510 -0.000461020 7 1 0.000049617 0.000075689 -0.000122221 8 1 0.000054250 0.000097402 0.000039193 9 6 0.000502584 0.000229922 0.000280402 10 1 -0.000057258 0.000008052 0.000072764 11 1 -0.000054249 0.000097403 -0.000039193 12 1 -0.000049616 0.000075690 0.000122221 13 6 -0.000152145 0.000469515 0.000461022 14 6 0.002105171 -0.000689685 -0.000016682 15 1 0.000190184 -0.000137542 -0.000010187 16 1 0.000295685 -0.000053364 -0.000076694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002105173 RMS 0.000497702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000580 at pt 35 Maximum DWI gradient std dev = 0.087107466 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48377 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526299 -0.001044 0.276703 2 1 0 -1.921226 -0.152715 1.266944 3 1 0 -1.324367 1.342059 -1.313703 4 1 0 -2.263951 1.951181 0.126778 5 6 0 -1.715613 1.150306 -0.332151 6 6 0 -0.724960 -1.146953 -0.287822 7 1 0 -1.202208 -2.088615 -0.035887 8 1 0 -0.677793 -1.079308 -1.368879 9 6 0 1.526299 -0.001059 -0.276703 10 1 0 1.921226 -0.152735 -1.266943 11 1 0 0.677782 -1.079316 1.368879 12 1 0 1.202187 -2.088628 0.035886 13 6 0 0.724949 -1.146961 0.287821 14 6 0 1.715624 1.150289 0.332151 15 1 0 2.263970 1.951159 -0.126778 16 1 0 1.324379 1.342046 1.313703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076823 0.000000 3 H 2.091434 3.041436 0.000000 4 H 2.092317 2.417399 1.824509 0.000000 5 C 1.316111 2.072980 1.073912 1.073635 0.000000 6 C 1.507959 2.199285 2.758062 3.484082 2.502151 7 H 2.135580 2.441733 3.662959 4.180157 3.292714 8 H 2.142559 3.058147 2.506815 3.733196 2.668905 9 C 3.102356 3.780380 3.317474 4.282526 3.440742 10 H 3.780381 4.602718 3.573579 4.887190 3.974713 11 H 2.685794 2.761127 4.131333 4.402331 3.686876 12 H 3.443927 3.875431 4.469282 5.323760 4.374894 13 C 2.526136 2.991562 3.599972 4.307893 3.408539 14 C 3.440741 3.974712 3.462248 4.064557 3.494951 15 H 4.282526 4.887188 3.828310 4.535014 4.064557 16 H 3.317472 3.573577 3.730834 3.828309 3.462247 6 7 8 9 10 6 C 0.000000 7 H 1.085340 0.000000 8 H 1.084198 1.752307 0.000000 9 C 2.526136 3.443927 2.685794 0.000000 10 H 2.991563 3.875431 2.761128 1.076823 0.000000 11 H 2.171847 2.554685 3.054980 2.142559 3.058147 12 H 2.169201 2.405465 2.554685 2.135580 2.441733 13 C 1.560000 2.169201 2.171847 1.507959 2.199285 14 C 3.408539 4.374893 3.686876 1.316111 2.072980 15 H 4.307892 5.323760 4.402331 2.092317 2.417399 16 H 3.599971 4.469281 4.131331 2.091434 3.041436 11 12 13 14 15 11 H 0.000000 12 H 1.752307 0.000000 13 C 1.084198 1.085340 0.000000 14 C 2.668905 3.292714 2.502151 0.000000 15 H 3.733196 4.180157 3.484082 1.073635 0.000000 16 H 2.506816 3.662959 2.758062 1.073912 1.824509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9387948 2.7873882 2.0164958 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6256604207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689823549 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000410881 0.000326602 -0.000268982 2 1 0.000057475 0.000033715 -0.000079585 3 1 -0.000256348 -0.000072022 0.000085547 4 1 -0.000156343 -0.000112335 0.000010236 5 6 -0.001747057 -0.000707279 -0.000004233 6 6 0.000112880 0.000410663 -0.000337904 7 1 0.000029374 0.000048583 -0.000082537 8 1 0.000038345 0.000072082 0.000011996 9 6 0.000410880 0.000326605 0.000268980 10 1 -0.000057477 0.000033717 0.000079588 11 1 -0.000038344 0.000072083 -0.000011996 12 1 -0.000029374 0.000048583 0.000082537 13 6 -0.000112876 0.000410667 0.000337905 14 6 0.001747054 -0.000707300 0.000004233 15 1 0.000156342 -0.000112336 -0.000010236 16 1 0.000256350 -0.000072026 -0.000085550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747057 RMS 0.000425191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000663 at pt 37 Maximum DWI gradient std dev = 0.105066829 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.79804 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531737 -0.001763 0.275587 2 1 0 -1.915426 -0.155579 1.269988 3 1 0 -1.363844 1.338883 -1.321087 4 1 0 -2.297651 1.939458 0.126809 5 6 0 -1.742730 1.144872 -0.335016 6 6 0 -0.722977 -1.140741 -0.292204 7 1 0 -1.199368 -2.085300 -0.049566 8 1 0 -0.670073 -1.065535 -1.372467 9 6 0 1.531737 -0.001779 -0.275587 10 1 0 1.915426 -0.155599 -1.269988 11 1 0 0.670063 -1.065542 1.372467 12 1 0 1.199347 -2.085313 0.049566 13 6 0 0.722965 -1.140749 0.292204 14 6 0 1.742741 1.144855 0.335016 15 1 0 2.297670 1.939435 -0.126808 16 1 0 1.363856 1.338870 1.321087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076898 0.000000 3 H 2.091624 3.041600 0.000000 4 H 2.092152 2.417051 1.824579 0.000000 5 C 1.316103 2.072930 1.074026 1.073585 0.000000 6 C 1.507896 2.198391 2.760045 3.484652 2.503150 7 H 2.134788 2.444951 3.656344 4.175645 3.287969 8 H 2.142465 3.059655 2.503035 3.731865 2.666983 9 C 3.112662 3.780925 3.357802 4.312138 3.469939 10 H 3.780925 4.596401 3.604122 4.908189 3.993432 11 H 2.680054 2.742861 4.144064 4.403296 3.690934 12 H 3.442540 3.862008 4.491520 5.332329 4.386093 13 C 2.526112 2.981229 3.620228 4.317308 3.420105 14 C 3.469938 3.993431 3.525790 4.123046 3.549289 15 H 4.312137 4.908188 3.897903 4.602314 4.123047 16 H 3.357800 3.604120 3.797556 3.897902 3.525789 6 7 8 9 10 6 C 0.000000 7 H 1.085363 0.000000 8 H 1.084169 1.752182 0.000000 9 C 2.526112 3.442540 2.680054 0.000000 10 H 2.981230 3.862009 2.742861 1.076898 0.000000 11 H 2.171945 2.560635 3.054607 2.142465 3.059655 12 H 2.168951 2.400762 2.560636 2.134788 2.444951 13 C 1.559577 2.168951 2.171945 1.507896 2.198391 14 C 3.420105 4.386093 3.690934 1.316103 2.072930 15 H 4.317308 5.332329 4.403295 2.092152 2.417051 16 H 3.620228 4.491519 4.144063 2.091624 3.041600 11 12 13 14 15 11 H 0.000000 12 H 1.752182 0.000000 13 C 1.084169 1.085363 0.000000 14 C 2.666983 3.287969 2.503150 0.000000 15 H 3.731865 4.175646 3.484652 1.073585 0.000000 16 H 2.503035 3.656344 2.760045 1.074026 1.824579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737631 2.7391320 1.9986055 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2814477777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690087172 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329718 0.000433820 -0.000265240 2 1 0.000059938 0.000061992 -0.000094592 3 1 -0.000222917 -0.000093954 0.000103199 4 1 -0.000129784 -0.000081934 0.000014582 5 6 -0.001423100 -0.000742080 -0.000018723 6 6 0.000081930 0.000359205 -0.000230479 7 1 0.000005311 0.000015646 -0.000043999 8 1 0.000025501 0.000047312 -0.000023291 9 6 0.000329719 0.000433824 0.000265239 10 1 -0.000059940 0.000061994 0.000094595 11 1 -0.000025500 0.000047312 0.000023291 12 1 -0.000005311 0.000015646 0.000043999 13 6 -0.000081927 0.000359207 0.000230479 14 6 0.001423096 -0.000742097 0.000018723 15 1 0.000129783 -0.000081936 -0.000014582 16 1 0.000222918 -0.000093958 -0.000103202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423100 RMS 0.000367840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000696 at pt 47 Maximum DWI gradient std dev = 0.139028880 at pt 78 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11228 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536753 -0.001806 0.274616 2 1 0 -1.908280 -0.156120 1.273641 3 1 0 -1.404294 1.333460 -1.330184 4 1 0 -2.330800 1.927853 0.125000 5 6 0 -1.769850 1.138902 -0.339068 6 6 0 -0.721299 -1.134607 -0.295788 7 1 0 -1.196711 -2.081658 -0.060982 8 1 0 -0.663786 -1.053006 -1.375319 9 6 0 1.536753 -0.001822 -0.274616 10 1 0 1.908280 -0.156140 -1.273641 11 1 0 0.663775 -1.053013 1.375319 12 1 0 1.196690 -2.081670 0.060981 13 6 0 0.721288 -1.134615 0.295788 14 6 0 1.769862 1.138884 0.339068 15 1 0 2.330819 1.927829 -0.125000 16 1 0 1.404307 1.333446 1.330184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076985 0.000000 3 H 2.091857 3.041835 0.000000 4 H 2.092004 2.416784 1.824631 0.000000 5 C 1.316115 2.072939 1.074149 1.073530 0.000000 6 C 1.507834 2.197606 2.761850 3.485142 2.504032 7 H 2.134019 2.448519 3.649246 4.170962 3.282960 8 H 2.142283 3.061072 2.499122 3.730336 2.664893 9 C 3.122194 3.780101 3.398082 4.340657 3.498433 10 H 3.780101 4.588549 3.632527 4.926359 4.009888 11 H 2.675613 2.725844 4.158355 4.406397 3.696775 12 H 3.441392 3.849562 4.512602 5.340745 4.396872 13 C 2.526351 2.971242 3.640505 4.327021 3.431864 14 C 3.498432 4.009887 3.591591 4.181354 3.604085 15 H 4.340656 4.926358 3.969485 4.668317 4.181354 16 H 3.398081 3.632525 3.868566 3.969484 3.591590 6 7 8 9 10 6 C 0.000000 7 H 1.085382 0.000000 8 H 1.084137 1.752032 0.000000 9 C 2.526351 3.441392 2.675613 0.000000 10 H 2.971242 3.849562 2.725845 1.076985 0.000000 11 H 2.172024 2.565634 3.054247 2.142283 3.061072 12 H 2.168616 2.396506 2.565634 2.134019 2.448519 13 C 1.559173 2.168616 2.172024 1.507834 2.197606 14 C 3.431864 4.396872 3.696775 1.316115 2.072939 15 H 4.327021 5.340744 4.406397 2.092004 2.416784 16 H 3.640504 4.512601 4.158354 2.091857 3.041835 11 12 13 14 15 11 H 0.000000 12 H 1.752032 0.000000 13 C 1.084137 1.085382 0.000000 14 C 2.664893 3.282960 2.504032 0.000000 15 H 3.730337 4.170962 3.485142 1.073530 0.000000 16 H 2.499122 3.649246 2.761850 1.074149 1.824631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0102347 2.6919216 1.9810240 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9445616962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000056 0.000000 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690304263 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-05 5.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-10 2.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261079 0.000552045 -0.000271528 2 1 0.000066070 0.000092870 -0.000121524 3 1 -0.000196223 -0.000119446 0.000134385 4 1 -0.000108644 -0.000047152 0.000022557 5 6 -0.001133183 -0.000794818 -0.000024495 6 6 0.000060484 0.000315011 -0.000142114 7 1 -0.000021352 -0.000021851 -0.000007600 8 1 0.000016048 0.000023346 -0.000064203 9 6 0.000261082 0.000552049 0.000271527 10 1 -0.000066071 0.000092872 0.000121527 11 1 -0.000016048 0.000023346 0.000064203 12 1 0.000021352 -0.000021851 0.000007600 13 6 -0.000060482 0.000315013 0.000142114 14 6 0.001133177 -0.000794832 0.000024495 15 1 0.000108644 -0.000047153 -0.000022556 16 1 0.000196225 -0.000119450 -0.000134389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133183 RMS 0.000329470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000796 at pt 61 Maximum DWI gradient std dev = 0.182061214 at pt 130 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536272 -0.001397 0.274621 2 1 0 -1.906964 -0.154814 1.273896 3 1 0 -1.405146 1.332456 -1.330407 4 1 0 -2.330100 1.927880 0.125296 5 6 0 -1.769870 1.138608 -0.339099 6 6 0 -0.721412 -1.134691 -0.295591 7 1 0 -1.197026 -2.081508 -0.059903 8 1 0 -0.664288 -1.053878 -1.375278 9 6 0 1.536272 -0.001412 -0.274621 10 1 0 1.906963 -0.154834 -1.273895 11 1 0 0.664277 -1.053885 1.375278 12 1 0 1.197005 -2.081520 0.059903 13 6 0 0.721400 -1.134698 0.295591 14 6 0 1.769881 1.138590 0.339099 15 1 0 2.330119 1.927856 -0.125295 16 1 0 1.405158 1.332442 1.330407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076800 0.000000 3 H 2.091045 3.040754 0.000000 4 H 2.091547 2.415769 1.824593 0.000000 5 C 1.315611 2.072073 1.073914 1.073532 0.000000 6 C 1.507811 2.197494 2.761367 3.484876 2.503806 7 H 2.133977 2.448506 3.648649 4.170533 3.282567 8 H 2.142485 3.061157 2.499094 3.730621 2.665140 9 C 3.121249 3.778533 3.397915 4.339463 3.497767 10 H 3.778534 4.586642 3.631156 4.924240 4.008234 11 H 2.676115 2.725782 4.159070 4.406776 3.697456 12 H 3.441485 3.849753 4.512137 5.340415 4.396677 13 C 2.526241 2.970783 3.640456 4.326666 3.431790 14 C 3.497767 4.008233 3.592441 4.180734 3.604135 15 H 4.339462 4.924239 3.969761 4.666952 4.180734 16 H 3.397914 3.631154 3.870108 3.969760 3.592440 6 7 8 9 10 6 C 0.000000 7 H 1.085459 0.000000 8 H 1.084213 1.752155 0.000000 9 C 2.526241 3.441485 2.676115 0.000000 10 H 2.970784 3.849753 2.725783 1.076800 0.000000 11 H 2.172203 2.565190 3.054610 2.142485 3.061157 12 H 2.168682 2.397026 2.565190 2.133977 2.448506 13 C 1.559232 2.168682 2.172203 1.507811 2.197494 14 C 3.431789 4.396677 3.697456 1.315611 2.072073 15 H 4.326666 5.340415 4.406775 2.091547 2.415769 16 H 3.640455 4.512136 4.159069 2.091045 3.040754 11 12 13 14 15 11 H 0.000000 12 H 1.752155 0.000000 13 C 1.084213 1.085459 0.000000 14 C 2.665140 3.282567 2.503806 0.000000 15 H 3.730621 4.170533 3.484876 1.073532 0.000000 16 H 2.499094 3.648649 2.761367 1.073914 1.824593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0110265 2.6924806 1.9814380 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9683206184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000017 0.000000 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690305609 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169683 0.000040536 -0.000017535 2 1 0.000041702 0.000010474 0.000020145 3 1 -0.000164096 -0.000030908 -0.000040882 4 1 -0.000120921 -0.000041309 -0.000009448 5 6 -0.001230535 -0.000292159 -0.000221576 6 6 0.000057655 0.000259247 -0.000116800 7 1 0.000007726 0.000014817 -0.000031002 8 1 0.000016527 0.000039308 -0.000007853 9 6 0.000169681 0.000040537 0.000017534 10 1 -0.000041703 0.000010474 -0.000020146 11 1 -0.000016526 0.000039309 0.000007853 12 1 -0.000007726 0.000014817 0.000031002 13 6 -0.000057653 0.000259249 0.000116800 14 6 0.001230535 -0.000292172 0.000221577 15 1 0.000120921 -0.000041309 0.000009448 16 1 0.000164097 -0.000030910 0.000040882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230535 RMS 0.000274995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000060 Magnitude of corrector gradient = 0.0019046999 Magnitude of analytic gradient = 0.0019052232 Magnitude of difference = 0.0000034710 Angle between gradients (degrees)= 0.1032 Pt 30 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000912 at pt 59 Maximum DWI gradient std dev = 0.260757284 at pt 77 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 9.42629 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539758 -0.000112 0.274565 2 1 0 -1.895302 -0.150751 1.279941 3 1 0 -1.448349 1.323089 -1.342651 4 1 0 -2.361261 1.917312 0.121278 5 6 0 -1.796851 1.131990 -0.344743 6 6 0 -0.720392 -1.129146 -0.297523 7 1 0 -1.195204 -2.077617 -0.066454 8 1 0 -0.661050 -1.044404 -1.376836 9 6 0 1.539758 -0.000128 -0.274565 10 1 0 1.895302 -0.150771 -1.279940 11 1 0 0.661039 -1.044411 1.376836 12 1 0 1.195183 -2.077629 0.066454 13 6 0 0.720381 -1.129154 0.297523 14 6 0 1.796862 1.131972 0.344743 15 1 0 2.361280 1.917288 -0.121277 16 1 0 1.448362 1.323074 1.342651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076979 0.000000 3 H 2.091556 3.041374 0.000000 4 H 2.091621 2.415885 1.824718 0.000000 5 C 1.315787 2.072369 1.074148 1.073528 0.000000 6 C 1.507767 2.196830 2.763272 3.485506 2.504742 7 H 2.133316 2.452698 3.641093 4.165859 3.277347 8 H 2.142382 3.062753 2.495202 3.729185 2.663072 9 C 3.128092 3.773435 3.438095 4.364770 3.524142 10 H 3.773436 4.574021 3.654613 4.935453 4.018963 11 H 2.673774 2.709778 4.177342 4.413901 3.706991 12 H 3.440827 3.838816 4.531967 5.348911 4.407154 13 C 2.526556 2.960442 3.661564 4.336880 3.444087 14 C 3.524141 4.018962 3.662679 4.237532 3.659257 15 H 4.364769 4.935452 4.044515 4.728766 4.237532 16 H 3.438094 3.654612 3.949909 4.044514 3.662679 6 7 8 9 10 6 C 0.000000 7 H 1.085558 0.000000 8 H 1.084260 1.752127 0.000000 9 C 2.526556 3.440827 2.673774 0.000000 10 H 2.960442 3.838816 2.709779 1.076979 0.000000 11 H 2.172328 2.568315 3.054608 2.142382 3.062753 12 H 2.168301 2.394080 2.568315 2.133316 2.452698 13 C 1.558815 2.168301 2.172328 1.507767 2.196830 14 C 3.444086 4.407154 3.706990 1.315787 2.072369 15 H 4.336880 5.348911 4.413901 2.091621 2.415885 16 H 3.661564 4.531966 4.177341 2.091556 3.041374 11 12 13 14 15 11 H 0.000000 12 H 1.752127 0.000000 13 C 1.084260 1.085558 0.000000 14 C 2.663073 3.277347 2.504742 0.000000 15 H 3.729185 4.165859 3.485506 1.073528 0.000000 16 H 2.495202 3.641093 2.763272 1.074148 1.824718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0468564 2.6474472 1.9647184 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6391125446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000102 0.000000 Rot= 1.000000 0.000000 -0.000164 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690485887 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178899 0.000310811 -0.000088785 2 1 0.000063389 0.000063355 -0.000076771 3 1 -0.000168969 -0.000085493 0.000071345 4 1 -0.000090573 -0.000046092 -0.000012245 5 6 -0.000936518 -0.000487283 -0.000163128 6 6 0.000022648 0.000202915 -0.000056349 7 1 0.000007603 0.000018168 -0.000014107 8 1 0.000005423 0.000023624 0.000003520 9 6 0.000178901 0.000310813 0.000088785 10 1 -0.000063390 0.000063356 0.000076772 11 1 -0.000005423 0.000023624 -0.000003520 12 1 -0.000007603 0.000018168 0.000014108 13 6 -0.000022646 0.000202916 0.000056350 14 6 0.000936515 -0.000487295 0.000163128 15 1 0.000090573 -0.000046093 0.000012245 16 1 0.000168970 -0.000085495 -0.000071346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936518 RMS 0.000240574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000336 at pt 79 Maximum DWI gradient std dev = 0.139682833 at pt 156 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 9.74035 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542140 0.002296 0.274968 2 1 0 -1.880777 -0.142832 1.287234 3 1 0 -1.492705 1.310321 -1.357230 4 1 0 -2.390555 1.907525 0.114935 5 6 0 -1.823247 1.124792 -0.351855 6 6 0 -0.719899 -1.124061 -0.298125 7 1 0 -1.193994 -2.073486 -0.069085 8 1 0 -0.660203 -1.037437 -1.377311 9 6 0 1.542140 0.002280 -0.274968 10 1 0 1.880776 -0.142851 -1.287234 11 1 0 0.660193 -1.037444 1.377310 12 1 0 1.193973 -2.073498 0.069085 13 6 0 0.719887 -1.124069 0.298125 14 6 0 1.823258 1.124773 0.351855 15 1 0 2.390574 1.907501 -0.114935 16 1 0 1.492718 1.310305 1.357230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077228 0.000000 3 H 2.092234 3.042276 0.000000 4 H 2.091726 2.416221 1.824845 0.000000 5 C 1.316026 2.072871 1.074457 1.073501 0.000000 6 C 1.507712 2.196318 2.764986 3.486005 2.505515 7 H 2.132710 2.457376 3.633001 4.161019 3.271834 8 H 2.142168 3.064297 2.491070 3.727428 2.660726 9 C 3.132924 3.765354 3.477434 4.387263 3.548489 10 H 3.765354 4.558197 3.673823 4.941092 4.025126 11 H 2.673292 2.695361 4.198176 4.424195 3.719241 12 H 3.440585 3.829549 4.550038 5.357191 4.416998 13 C 2.527054 2.950358 3.682664 4.347295 3.456498 14 C 3.548489 4.025125 3.735106 4.292442 3.713787 15 H 4.387263 4.941091 4.120653 4.786652 4.292442 16 H 3.477433 3.673822 4.034977 4.120652 3.735105 6 7 8 9 10 6 C 0.000000 7 H 1.085649 0.000000 8 H 1.084301 1.752080 0.000000 9 C 2.527054 3.440585 2.673292 0.000000 10 H 2.950359 3.829550 2.695361 1.077228 0.000000 11 H 2.172381 2.569719 3.054731 2.142168 3.064297 12 H 2.167759 2.391962 2.569719 2.132710 2.457376 13 C 1.558364 2.167759 2.172381 1.507712 2.196318 14 C 3.456498 4.416998 3.719241 1.316026 2.072871 15 H 4.347295 5.357191 4.424195 2.091726 2.416221 16 H 3.682664 4.550038 4.198176 2.092234 3.042276 11 12 13 14 15 11 H 0.000000 12 H 1.752080 0.000000 13 C 1.084301 1.085649 0.000000 14 C 2.660726 3.271834 2.505515 0.000000 15 H 3.727428 4.161019 3.486005 1.073501 0.000000 16 H 2.491070 3.633001 2.764986 1.074457 1.824845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0828698 2.6047695 1.9489269 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3271099404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000145 0.000000 Rot= 1.000000 0.000000 -0.000191 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690636441 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229004 0.000621771 -0.000174687 2 1 0.000094024 0.000133335 -0.000230570 3 1 -0.000186933 -0.000159564 0.000245630 4 1 -0.000073816 -0.000037232 -0.000005928 5 6 -0.000652546 -0.000736023 -0.000096244 6 6 0.000000016 0.000154946 -0.000014530 7 1 0.000002542 0.000013357 -0.000000194 8 1 -0.000000709 0.000009413 0.000004615 9 6 0.000229010 0.000621775 0.000174688 10 1 -0.000094024 0.000133338 0.000230573 11 1 0.000000710 0.000009413 -0.000004616 12 1 -0.000002542 0.000013358 0.000000195 13 6 -0.000000015 0.000154946 0.000014531 14 6 0.000652539 -0.000736034 0.000096243 15 1 0.000073816 -0.000037233 0.000005928 16 1 0.000186933 -0.000159567 -0.000245634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736034 RMS 0.000264440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000809 at pt 85 Maximum DWI gradient std dev = 0.376751040 at pt 76 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 10.05439 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543794 0.005722 0.275405 2 1 0 -1.864757 -0.131474 1.294619 3 1 0 -1.537179 1.294464 -1.373082 4 1 0 -2.418380 1.898220 0.106515 5 6 0 -1.848896 1.117011 -0.360114 6 6 0 -0.719831 -1.119338 -0.297693 7 1 0 -1.193325 -2.069115 -0.068460 8 1 0 -0.661192 -1.032711 -1.376976 9 6 0 1.543794 0.005706 -0.275405 10 1 0 1.864756 -0.131493 -1.294619 11 1 0 0.661181 -1.032718 1.376976 12 1 0 1.193304 -2.069127 0.068459 13 6 0 0.719820 -1.119345 0.297693 14 6 0 1.848907 1.116992 0.360115 15 1 0 2.418399 1.898196 -0.106515 16 1 0 1.537191 1.294448 1.373082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077328 0.000000 3 H 2.092465 3.042570 0.000000 4 H 2.091644 2.416143 1.824896 0.000000 5 C 1.316030 2.072947 1.074598 1.073472 0.000000 6 C 1.507686 2.195948 2.766036 3.486274 2.505981 7 H 2.132140 2.462368 3.624077 4.155854 3.265920 8 H 2.141890 3.065651 2.486586 3.725428 2.658186 9 C 3.136334 3.755265 3.515421 4.407527 3.571067 10 H 3.755265 4.540200 3.689535 4.942485 4.027812 11 H 2.674646 2.683167 4.220353 4.437134 3.733538 12 H 3.440862 3.822264 4.565886 5.365217 4.426074 13 C 2.527889 2.941052 3.702972 4.357814 3.468761 14 C 3.571067 4.027812 3.808023 4.345614 3.767290 15 H 4.407527 4.942485 4.197056 4.841467 4.345615 16 H 3.515420 3.689534 4.122277 4.197055 3.808023 6 7 8 9 10 6 C 0.000000 7 H 1.085735 0.000000 8 H 1.084341 1.752003 0.000000 9 C 2.527889 3.440862 2.674646 0.000000 10 H 2.941053 3.822264 2.683168 1.077328 0.000000 11 H 2.172376 2.569552 3.054984 2.141890 3.065651 12 H 2.167084 2.390553 2.569552 2.132140 2.462368 13 C 1.557909 2.167084 2.172376 1.507686 2.195948 14 C 3.468760 4.426074 3.733537 1.316030 2.072947 15 H 4.357814 5.365216 4.437134 2.091644 2.416143 16 H 3.702972 4.565886 4.220353 2.092465 3.042570 11 12 13 14 15 11 H 0.000000 12 H 1.752003 0.000000 13 C 1.084341 1.085735 0.000000 14 C 2.658186 3.265920 2.505981 0.000000 15 H 3.725428 4.155854 3.486274 1.073472 0.000000 16 H 2.486586 3.624077 2.766036 1.074598 1.824896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1201875 2.5643129 1.9339601 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0422594414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000205 0.000000 Rot= 1.000000 0.000000 -0.000146 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690766041 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199854 0.000680417 -0.000178353 2 1 0.000108322 0.000152013 -0.000282077 3 1 -0.000176005 -0.000177585 0.000306463 4 1 -0.000054331 -0.000019387 -0.000004842 5 6 -0.000493682 -0.000756192 -0.000098832 6 6 -0.000004790 0.000119426 0.000012402 7 1 -0.000003178 0.000001613 0.000009881 8 1 -0.000002898 -0.000000302 -0.000000768 9 6 0.000199861 0.000680418 0.000178354 10 1 -0.000108321 0.000152014 0.000282078 11 1 0.000002898 -0.000000302 0.000000768 12 1 0.000003178 0.000001613 -0.000009881 13 6 0.000004791 0.000119427 -0.000012401 14 6 0.000493675 -0.000756199 0.000098832 15 1 0.000054331 -0.000019387 0.000004842 16 1 0.000176004 -0.000177588 -0.000306464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756199 RMS 0.000262106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001183 at pt 95 Maximum DWI gradient std dev = 0.487552099 at pt 221 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 10.36847 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544297 0.010146 0.275878 2 1 0 -1.846183 -0.116649 1.302422 3 1 0 -1.581945 1.275671 -1.390490 4 1 0 -2.443934 1.889772 0.096278 5 6 0 -1.873530 1.108799 -0.369548 6 6 0 -0.720118 -1.115152 -0.296359 7 1 0 -1.193302 -2.064634 -0.064782 8 1 0 -0.663784 -1.030336 -1.375967 9 6 0 1.544297 0.010131 -0.275878 10 1 0 1.846182 -0.116668 -1.302422 11 1 0 0.663774 -1.030343 1.375967 12 1 0 1.193281 -2.064646 0.064782 13 6 0 0.720107 -1.115159 0.296359 14 6 0 1.873541 1.108780 0.369548 15 1 0 2.443953 1.889748 -0.096277 16 1 0 1.581958 1.275655 1.390490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077499 0.000000 3 H 2.092786 3.043050 0.000000 4 H 2.091554 2.416157 1.825000 0.000000 5 C 1.316057 2.073150 1.074798 1.073440 0.000000 6 C 1.507654 2.195707 2.766930 3.486442 2.506326 7 H 2.131657 2.467822 3.614718 4.150585 3.259796 8 H 2.141612 3.067028 2.482116 3.723368 2.655610 9 C 3.137491 3.741986 3.552090 4.424652 3.591293 10 H 3.741986 4.518714 3.701138 4.938346 4.025951 11 H 2.677385 2.672102 4.244319 4.452250 3.749755 12 H 3.441461 3.816384 4.580111 5.372872 4.434492 13 C 2.528687 2.931728 3.723033 4.368158 3.480858 14 C 3.591293 4.025951 3.881491 4.396046 3.819267 15 H 4.424652 4.938346 4.273164 4.891679 4.396046 16 H 3.552089 3.701137 4.212378 4.273164 3.881490 6 7 8 9 10 6 C 0.000000 7 H 1.085839 0.000000 8 H 1.084399 1.751961 0.000000 9 C 2.528687 3.441461 2.677385 0.000000 10 H 2.931728 3.816384 2.672102 1.077499 0.000000 11 H 2.172332 2.567926 3.055414 2.141612 3.067028 12 H 2.166347 2.390097 2.567926 2.131657 2.467822 13 C 1.557422 2.166347 2.172332 1.507654 2.195707 14 C 3.480858 4.434492 3.749754 1.316057 2.073150 15 H 4.368158 5.372872 4.452250 2.091554 2.416157 16 H 3.723032 4.580111 4.244318 2.092786 3.043050 11 12 13 14 15 11 H 0.000000 12 H 1.751961 0.000000 13 C 1.084399 1.085839 0.000000 14 C 2.655610 3.259796 2.506326 0.000000 15 H 3.723368 4.150585 3.486442 1.073440 0.000000 16 H 2.482116 3.614718 2.766930 1.074798 1.825000 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1572741 2.5267830 1.9201383 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7809764498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000260 0.000000 Rot= 1.000000 0.000000 -0.000109 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690879706 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202186 0.000739464 -0.000164619 2 1 0.000130679 0.000178429 -0.000389518 3 1 -0.000179649 -0.000203748 0.000417162 4 1 -0.000042777 0.000002358 -0.000008828 5 6 -0.000351905 -0.000787473 -0.000111351 6 6 -0.000007203 0.000079074 0.000033927 7 1 -0.000002874 -0.000001759 0.000013764 8 1 -0.000005297 -0.000006343 0.000004516 9 6 0.000202194 0.000739466 0.000164619 10 1 -0.000130679 0.000178431 0.000389522 11 1 0.000005297 -0.000006343 -0.000004516 12 1 0.000002874 -0.000001759 -0.000013764 13 6 0.000007204 0.000079075 -0.000033927 14 6 0.000351897 -0.000787480 0.000111351 15 1 0.000042777 0.000002358 0.000008828 16 1 0.000179649 -0.000203751 -0.000417166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787480 RMS 0.000276078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001422 at pt 95 Maximum DWI gradient std dev = 0.642680898 at pt 216 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.68263 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544156 0.015304 0.276040 2 1 0 -1.826636 -0.099332 1.309572 3 1 0 -1.626219 1.254727 -1.408450 4 1 0 -2.468178 1.881831 0.084377 5 6 0 -1.897321 1.100244 -0.379842 6 6 0 -0.720625 -1.111365 -0.294434 7 1 0 -1.193716 -2.060062 -0.058920 8 1 0 -0.667383 -1.029800 -1.374520 9 6 0 1.544157 0.015289 -0.276040 10 1 0 1.826636 -0.099350 -1.309572 11 1 0 0.667373 -1.029807 1.374520 12 1 0 1.193695 -2.060074 0.058920 13 6 0 0.720614 -1.111372 0.294434 14 6 0 1.897332 1.100225 0.379842 15 1 0 2.468197 1.881806 -0.084377 16 1 0 1.626231 1.254711 1.408450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077556 0.000000 3 H 2.092943 3.043236 0.000000 4 H 2.091524 2.416130 1.825017 0.000000 5 C 1.316055 2.073186 1.074894 1.073431 0.000000 6 C 1.507656 2.195520 2.767584 3.486640 2.506616 7 H 2.131232 2.473423 3.605012 4.145275 3.253549 8 H 2.141336 3.068223 2.477817 3.721403 2.653153 9 C 3.137271 3.726868 3.587456 4.439899 3.609941 10 H 3.726869 4.495143 3.710189 4.930882 4.021353 11 H 2.681376 2.662721 4.269025 4.469204 3.767301 12 H 3.442407 3.811960 4.592711 5.380388 4.442353 13 C 2.529609 2.922878 3.742441 4.378560 3.492775 14 C 3.609941 4.021353 3.954399 4.444759 3.869950 15 H 4.439899 4.930882 4.348636 4.939258 4.444759 16 H 3.587455 3.710189 4.302715 4.348636 3.954399 6 7 8 9 10 6 C 0.000000 7 H 1.085959 0.000000 8 H 1.084469 1.751933 0.000000 9 C 2.529609 3.442407 2.681376 0.000000 10 H 2.922878 3.811960 2.662721 1.077556 0.000000 11 H 2.172234 2.565117 3.055944 2.141336 3.068223 12 H 2.165532 2.390318 2.565117 2.131232 2.473423 13 C 1.556900 2.165532 2.172234 1.507656 2.195520 14 C 3.492775 4.442353 3.767301 1.316055 2.073186 15 H 4.378559 5.380388 4.469203 2.091524 2.416130 16 H 3.742441 4.592711 4.269025 2.092943 3.043236 11 12 13 14 15 11 H 0.000000 12 H 1.751933 0.000000 13 C 1.084469 1.085959 0.000000 14 C 2.653153 3.253549 2.506616 0.000000 15 H 3.721403 4.145275 3.486640 1.073431 0.000000 16 H 2.477817 3.605012 2.767584 1.074894 1.825017 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1949178 2.4914231 1.9070001 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5384691726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000338 0.000000 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690982334 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198950 0.000758337 -0.000180140 2 1 0.000139067 0.000181835 -0.000418888 3 1 -0.000166862 -0.000207679 0.000454953 4 1 -0.000019277 0.000007084 -0.000008754 5 6 -0.000258936 -0.000786683 -0.000103403 6 6 -0.000013128 0.000053493 0.000034437 7 1 0.000002182 0.000003707 0.000011813 8 1 -0.000006411 -0.000010091 0.000016262 9 6 0.000198955 0.000758332 0.000180140 10 1 -0.000139065 0.000181836 0.000418883 11 1 0.000006411 -0.000010091 -0.000016262 12 1 -0.000002182 0.000003706 -0.000011813 13 6 0.000013129 0.000053494 -0.000034437 14 6 0.000258930 -0.000786682 0.000103402 15 1 0.000019277 0.000007083 0.000008754 16 1 0.000166860 -0.000207680 -0.000454948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786683 RMS 0.000278000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001551 at pt 117 Maximum DWI gradient std dev = 0.713614680 at pt 214 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99683 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543195 0.021143 0.275892 2 1 0 -1.805336 -0.079524 1.316393 3 1 0 -1.670285 1.231617 -1.427093 4 1 0 -2.490407 1.874529 0.071306 5 6 0 -1.920109 1.091361 -0.390884 6 6 0 -0.721302 -1.107981 -0.292082 7 1 0 -1.194545 -2.055421 -0.051303 8 1 0 -0.671735 -1.030876 -1.372744 9 6 0 1.543195 0.021128 -0.275892 10 1 0 1.805336 -0.079542 -1.316393 11 1 0 0.671725 -1.030883 1.372744 12 1 0 1.194524 -2.055433 0.051303 13 6 0 0.721291 -1.107988 0.292082 14 6 0 1.920120 1.091342 0.390884 15 1 0 2.490426 1.874504 -0.071306 16 1 0 1.670297 1.231600 1.427093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077727 0.000000 3 H 2.093217 3.043690 0.000000 4 H 2.091436 2.416172 1.825140 0.000000 5 C 1.316062 2.073388 1.075088 1.073411 0.000000 6 C 1.507655 2.195461 2.768129 3.486711 2.506792 7 H 2.130900 2.479482 3.594961 4.139904 3.247152 8 H 2.141072 3.069460 2.473647 3.719440 2.650732 9 C 3.135326 3.709201 3.621740 4.452594 3.626720 10 H 3.709201 4.468615 3.716360 4.919097 4.013293 11 H 2.686208 2.654071 4.294532 4.487120 3.785751 12 H 3.443504 3.808390 4.604073 5.387367 4.449582 13 C 2.530434 2.913897 3.761509 4.388526 3.504365 14 C 3.626720 4.013293 4.026875 4.490909 3.918995 15 H 4.452594 4.919097 4.423005 4.982874 4.490909 16 H 3.621740 3.716360 4.393844 4.423005 4.026875 6 7 8 9 10 6 C 0.000000 7 H 1.086083 0.000000 8 H 1.084542 1.751921 0.000000 9 C 2.530434 3.443504 2.686208 0.000000 10 H 2.913897 3.808390 2.654071 1.077727 0.000000 11 H 2.172122 2.561357 3.056565 2.141072 3.069460 12 H 2.164710 2.391272 2.561357 2.130900 2.479482 13 C 1.556381 2.164710 2.172122 1.507655 2.195461 14 C 3.504365 4.449582 3.785751 1.316062 2.073388 15 H 4.388526 5.387367 4.487120 2.091436 2.416172 16 H 3.761509 4.604073 4.294532 2.093217 3.043690 11 12 13 14 15 11 H 0.000000 12 H 1.751921 0.000000 13 C 1.084542 1.086083 0.000000 14 C 2.650732 3.247152 2.506792 0.000000 15 H 3.719440 4.139904 3.486711 1.073411 0.000000 16 H 2.473647 3.594961 2.768129 1.075088 1.825140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2327744 2.4585652 1.8948063 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3168524106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000411 0.000000 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691076103 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200716 0.000765045 -0.000138939 2 1 0.000155902 0.000196646 -0.000537201 3 1 -0.000170454 -0.000220841 0.000571533 4 1 -0.000009245 0.000021779 -0.000018982 5 6 -0.000176203 -0.000782701 -0.000136628 6 6 -0.000014505 0.000019601 0.000044617 7 1 0.000009434 0.000011397 0.000007543 8 1 -0.000008634 -0.000010924 0.000031433 9 6 0.000200733 0.000765067 0.000138941 10 1 -0.000155903 0.000196654 0.000537227 11 1 0.000008634 -0.000010924 -0.000031433 12 1 -0.000009434 0.000011396 -0.000007543 13 6 0.000014504 0.000019600 -0.000044618 14 6 0.000176186 -0.000782724 0.000136629 15 1 0.000009246 0.000021780 0.000018983 16 1 0.000170456 -0.000220850 -0.000571561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782724 RMS 0.000293562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001831 at pt 127 Maximum DWI gradient std dev = 0.837271917 at pt 211 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 11.31108 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542189 0.027303 0.274963 2 1 0 -1.784827 -0.058690 1.321367 3 1 0 -1.713186 1.207503 -1.445292 4 1 0 -2.512653 1.867153 0.056805 5 6 0 -1.942462 1.082208 -0.402511 6 6 0 -0.721967 -1.104753 -0.289668 7 1 0 -1.195495 -2.050669 -0.042986 8 1 0 -0.676115 -1.032859 -1.370920 9 6 0 1.542190 0.027287 -0.274962 10 1 0 1.784827 -0.058708 -1.321367 11 1 0 0.676105 -1.032866 1.370920 12 1 0 1.195474 -2.050681 0.042986 13 6 0 0.721956 -1.104760 0.289668 14 6 0 1.942473 1.082188 0.402511 15 1 0 2.512671 1.867128 -0.056805 16 1 0 1.713196 1.207486 1.445291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077604 0.000000 3 H 2.093176 3.043481 0.000000 4 H 2.091516 2.416137 1.824988 0.000000 5 C 1.316060 2.073223 1.075016 1.073418 0.000000 6 C 1.507688 2.195303 2.768485 3.486950 2.507018 7 H 2.130553 2.485308 3.584711 4.134512 3.240700 8 H 2.140784 3.070286 2.469873 3.717706 2.648577 9 C 3.133019 3.691165 3.655140 4.465078 3.643066 10 H 3.691166 4.441449 3.722196 4.906795 4.004831 11 H 2.691822 2.647198 4.319608 4.506127 3.804667 12 H 3.444798 3.805848 4.614221 5.394425 4.456468 13 C 2.531430 2.905620 3.779757 4.398771 3.515831 14 C 3.643065 4.004830 4.098038 4.536940 3.967466 15 H 4.465077 4.906793 4.496762 5.026608 4.536940 16 H 3.655138 3.722194 4.482808 4.496760 4.098037 6 7 8 9 10 6 C 0.000000 7 H 1.086203 0.000000 8 H 1.084609 1.751885 0.000000 9 C 2.531430 3.444798 2.691823 0.000000 10 H 2.905621 3.805849 2.647199 1.077604 0.000000 11 H 2.171940 2.556939 3.057152 2.140784 3.070286 12 H 2.163798 2.392514 2.556939 2.130553 2.485307 13 C 1.555810 2.163798 2.171940 1.507688 2.195302 14 C 3.515831 4.456468 3.804666 1.316060 2.073222 15 H 4.398771 5.394425 4.506127 2.091516 2.416136 16 H 3.779756 4.614221 4.319607 2.093176 3.043481 11 12 13 14 15 11 H 0.000000 12 H 1.751885 0.000000 13 C 1.084609 1.086203 0.000000 14 C 2.648577 3.240700 2.507018 0.000000 15 H 3.717706 4.134512 3.486950 1.073418 0.000000 16 H 2.469873 3.584711 2.768485 1.075016 1.824988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2724377 2.4267199 1.8826764 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1058925643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000533 0.000000 Rot= 1.000000 0.000000 0.000248 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691163737 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209426 0.000767030 -0.000223904 2 1 0.000144549 0.000176661 -0.000443325 3 1 -0.000137328 -0.000202824 0.000491914 4 1 0.000022405 0.000009102 -0.000004298 5 6 -0.000125858 -0.000775229 -0.000070613 6 6 -0.000023570 0.000018919 0.000021190 7 1 0.000014411 0.000018408 0.000000778 8 1 -0.000006297 -0.000012062 0.000039757 9 6 0.000209373 0.000766898 0.000223889 10 1 -0.000144533 0.000176631 0.000443180 11 1 0.000006296 -0.000012062 -0.000039756 12 1 -0.000014410 0.000018409 -0.000000778 13 6 0.000023578 0.000018923 -0.000021184 14 6 0.000125910 -0.000775111 0.000070613 15 1 -0.000022410 0.000009096 0.000004293 16 1 0.000137308 -0.000202789 -0.000491756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775229 RMS 0.000278289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001529 at pt 127 Maximum DWI gradient std dev = 0.780749655 at pt 212 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 11.62532 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539978 0.034140 0.273926 2 1 0 -1.760827 -0.034978 1.326949 3 1 0 -1.756592 1.180846 -1.464525 4 1 0 -2.531325 1.860786 0.042106 5 6 0 -1.963421 1.072725 -0.414600 6 6 0 -0.722801 -1.101966 -0.286952 7 1 0 -1.196893 -2.045901 -0.033317 8 1 0 -0.681111 -1.036202 -1.368838 9 6 0 1.539976 0.034126 -0.273927 10 1 0 1.760818 -0.034992 -1.326954 11 1 0 0.681100 -1.036208 1.368838 12 1 0 1.196873 -2.045912 0.033317 13 6 0 0.722789 -1.101973 0.286952 14 6 0 1.963434 1.072705 0.414601 15 1 0 2.531344 1.860761 -0.042106 16 1 0 1.756613 1.180825 1.464530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078151 0.000000 3 H 2.093817 3.044763 0.000000 4 H 2.091206 2.416281 1.825505 0.000000 5 C 1.316066 2.073896 1.075552 1.073376 0.000000 6 C 1.507681 2.195595 2.768869 3.486681 2.506933 7 H 2.130417 2.492420 3.574006 4.128996 3.234002 8 H 2.140551 3.071727 2.465993 3.715723 2.646217 9 C 3.128300 3.669180 3.687798 4.473484 3.656811 10 H 3.669175 4.409669 3.724159 4.887820 3.991163 11 H 2.697715 2.639549 4.345758 4.524651 3.823838 12 H 3.445992 3.803331 4.623684 5.400169 4.462508 13 C 2.532003 2.896277 3.798193 4.407624 3.526643 14 C 3.656816 3.991173 4.169101 4.578503 4.013448 15 H 4.473487 4.887829 4.568584 5.063370 4.578501 16 H 3.687809 3.724176 4.574054 4.568593 4.169109 6 7 8 9 10 6 C 0.000000 7 H 1.086327 0.000000 8 H 1.084684 1.751896 0.000000 9 C 2.532003 3.445992 2.697714 0.000000 10 H 2.896273 3.803328 2.639543 1.078153 0.000000 11 H 2.171843 2.551935 3.057856 2.140551 3.071728 12 H 2.163042 2.394693 2.551935 2.130417 2.492422 13 C 1.555345 2.163042 2.171842 1.507680 2.195596 14 C 3.526646 4.462510 3.823841 1.316067 2.073899 15 H 4.407626 5.400170 4.524652 2.091207 2.416283 16 H 3.798200 4.623689 4.345765 2.093820 3.044768 11 12 13 14 15 11 H 0.000000 12 H 1.751896 0.000000 13 C 1.084684 1.086327 0.000000 14 C 2.646216 3.234001 2.506934 0.000000 15 H 3.715723 4.128995 3.486681 1.073376 0.000000 16 H 2.465993 3.574005 2.768871 1.075554 1.825507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3115513 2.3981050 1.8720576 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9196033805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000578 0.000000 Rot= 1.000000 0.000000 0.000238 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691243333 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191061 0.000729582 0.000020527 2 1 0.000183147 0.000215657 -0.000848676 3 1 -0.000179853 -0.000234932 0.000875827 4 1 0.000001020 0.000052260 -0.000054427 5 6 -0.000062838 -0.000736456 -0.000268180 6 6 -0.000009699 -0.000045535 0.000071619 7 1 0.000025020 0.000027430 -0.000004055 8 1 -0.000012903 -0.000008039 0.000061595 9 6 0.000191570 0.000730630 -0.000020385 10 1 -0.000183244 0.000215898 0.000849849 11 1 0.000012914 -0.000008038 -0.000061599 12 1 -0.000025029 0.000027417 0.000004054 13 6 0.000009638 -0.000045566 -0.000071676 14 6 0.000062334 -0.000737419 0.000268157 15 1 -0.000000987 0.000052311 0.000054474 16 1 0.000179971 -0.000235200 -0.000877104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877104 RMS 0.000345482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002480 at pt 153 Maximum DWI gradient std dev = 1.056219554 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540586 0.034136 0.273057 2 1 0 -1.763676 -0.035462 1.324034 3 1 0 -1.755084 1.181099 -1.462569 4 1 0 -2.533560 1.859991 0.040975 5 6 0 -1.963815 1.072540 -0.414588 6 6 0 -0.722650 -1.101830 -0.287108 7 1 0 -1.196735 -2.045696 -0.033443 8 1 0 -0.680692 -1.036320 -1.368926 9 6 0 1.540590 0.034119 -0.273055 10 1 0 1.763691 -0.035486 -1.324025 11 1 0 0.680681 -1.036329 1.368926 12 1 0 1.196713 -2.045709 0.033443 13 6 0 0.722639 -1.101838 0.287108 14 6 0 1.963823 1.072521 0.414586 15 1 0 2.533580 1.859964 -0.040975 16 1 0 1.755080 1.181088 1.462560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076645 0.000000 3 H 2.091395 3.040600 0.000000 4 H 2.091317 2.414891 1.824161 0.000000 5 C 1.315394 2.071359 1.074066 1.073418 0.000000 6 C 1.507721 2.194687 2.767561 3.487035 2.506916 7 H 2.130229 2.491025 3.573005 4.128805 3.233741 8 H 2.140422 3.070278 2.465773 3.716122 2.646594 9 C 3.129198 3.670654 3.686729 4.475614 3.657760 10 H 3.670663 4.410729 3.725728 4.891055 3.993633 11 H 2.698305 2.641709 4.343651 4.525866 3.823821 12 H 3.446154 3.804027 4.622061 5.400878 4.462415 13 C 2.532355 2.897264 3.796351 4.408610 3.526661 14 C 3.657753 3.993616 4.167226 4.581064 4.014209 15 H 4.475611 4.891042 4.568854 5.067803 4.581069 16 H 3.686710 3.725698 4.569205 4.568834 4.167211 6 7 8 9 10 6 C 0.000000 7 H 1.086271 0.000000 8 H 1.084612 1.751758 0.000000 9 C 2.532357 3.446156 2.698308 0.000000 10 H 2.897272 3.804033 2.641722 1.076641 0.000000 11 H 2.171653 2.551500 3.057642 2.140421 3.070274 12 H 2.162780 2.394382 2.551501 2.130229 2.491020 13 C 1.555180 2.162780 2.171654 1.507721 2.194686 14 C 3.526658 4.462413 3.823818 1.315392 2.071352 15 H 4.408610 5.400878 4.525866 2.091316 2.414887 16 H 3.796340 4.622052 4.343639 2.091388 3.040589 11 12 13 14 15 11 H 0.000000 12 H 1.751757 0.000000 13 C 1.084612 1.086271 0.000000 14 C 2.646595 3.233742 2.506916 0.000000 15 H 3.716123 4.128805 3.487036 1.073418 0.000000 16 H 2.465773 3.573005 2.767557 1.074062 1.824158 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3150809 2.3972990 1.8714406 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9531788115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000104 0.000000 Rot= 1.000000 0.000001 0.000162 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691247333 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055021 0.000186761 -0.000204223 2 1 0.000059604 0.000024982 0.000275770 3 1 -0.000028276 -0.000033234 -0.000254488 4 1 0.000058464 -0.000016879 0.000042398 5 6 -0.000380574 -0.000221969 -0.000065453 6 6 -0.000031636 0.000072773 -0.000003280 7 1 -0.000001277 -0.000001242 0.000000336 8 1 0.000003591 -0.000011060 -0.000002652 9 6 -0.000055945 0.000184631 0.000204230 10 1 -0.000059363 0.000024463 -0.000278488 11 1 -0.000003616 -0.000011070 0.000002678 12 1 0.000001305 -0.000001234 -0.000000340 13 6 0.000031778 0.000072812 0.000003413 14 6 0.000381489 -0.000220048 0.000065164 15 1 -0.000058548 -0.000017015 -0.000042525 16 1 0.000027985 -0.000032669 0.000257462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381489 RMS 0.000135077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027546 Magnitude of corrector gradient = 0.0007228619 Magnitude of analytic gradient = 0.0009358380 Magnitude of difference = 0.0006476618 Angle between gradients (degrees)= 43.6566 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002069 at pt 177 Maximum DWI gradient std dev = 0.905124657 at pt 278 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538452 0.034768 0.274398 2 1 0 -1.756094 -0.032290 1.328002 3 1 0 -1.758170 1.178667 -1.464028 4 1 0 -2.527405 1.862056 0.043903 5 6 0 -1.962321 1.072550 -0.413727 6 6 0 -0.722926 -1.102340 -0.286706 7 1 0 -1.197315 -2.045909 -0.032488 8 1 0 -0.681635 -1.036978 -1.368574 9 6 0 1.538442 0.034759 -0.274404 10 1 0 1.756048 -0.032287 -1.328026 11 1 0 0.681626 -1.036982 1.368573 12 1 0 1.197297 -2.045917 0.032486 13 6 0 0.722914 -1.102344 0.286705 14 6 0 1.962343 1.072527 0.413733 15 1 0 2.527422 1.862033 -0.043902 16 1 0 1.758228 1.178630 1.464053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077936 0.000000 3 H 2.092583 3.043329 0.000000 4 H 2.090487 2.415031 1.825541 0.000000 5 C 1.315360 2.072877 1.075207 1.073343 0.000000 6 C 1.507626 2.195387 2.767816 3.486128 2.506467 7 H 2.130674 2.493557 3.572359 4.128821 3.233475 8 H 2.140592 3.071707 2.465182 3.715691 2.646129 9 C 3.125454 3.664173 3.686649 4.468942 3.654007 10 H 3.664149 4.403365 3.719494 4.880440 3.985333 11 H 2.697149 2.636954 4.345725 4.522947 3.823241 12 H 3.445591 3.802049 4.623016 5.398684 4.461741 13 C 2.531196 2.893924 3.797875 4.405814 3.525799 14 C 3.654029 3.985384 4.168869 4.573617 4.010945 15 H 4.468953 4.880480 4.566185 5.055590 4.573604 16 H 3.686705 3.719583 4.575884 4.566240 4.168909 6 7 8 9 10 6 C 0.000000 7 H 1.086276 0.000000 8 H 1.084627 1.751854 0.000000 9 C 2.531192 3.445587 2.697141 0.000000 10 H 2.893903 3.802032 2.636920 1.077945 0.000000 11 H 2.171863 2.551730 3.057851 2.140592 3.071716 12 H 2.163210 2.395494 2.551727 2.130674 2.493572 13 C 1.555396 2.163211 2.171861 1.507625 2.195392 14 C 3.525809 4.461748 3.823252 1.315366 2.072895 15 H 4.405817 5.398686 4.522949 2.090488 2.415044 16 H 3.797908 4.623042 4.345760 2.092601 3.043358 11 12 13 14 15 11 H 0.000000 12 H 1.751855 0.000000 13 C 1.084627 1.086276 0.000000 14 C 2.646126 3.233471 2.506469 0.000000 15 H 3.715688 4.128818 3.486127 1.073342 0.000000 16 H 2.465182 3.572356 2.767827 1.075218 1.825549 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3109942 2.4013373 1.8739055 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9857193405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 0.000227 0.000000 Rot= 1.000000 -0.000001 -0.000431 0.000000 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691247671 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126075 0.000095100 0.000459839 2 1 0.000140126 0.000123634 -0.000682921 3 1 -0.000175223 -0.000107890 0.000614546 4 1 -0.000058000 0.000071324 -0.000110108 5 6 -0.000331477 -0.000132052 -0.000565659 6 6 0.000003012 -0.000054344 0.000173722 7 1 0.000005326 0.000005582 0.000017504 8 1 -0.000020683 -0.000001649 0.000021043 9 6 -0.000123719 0.000100450 -0.000459996 10 1 -0.000140717 0.000124951 0.000690057 11 1 0.000020752 -0.000001627 -0.000021121 12 1 -0.000005406 0.000005568 -0.000017490 13 6 -0.000003340 -0.000054486 -0.000174074 14 6 0.000329131 -0.000136887 0.000566520 15 1 0.000058191 0.000071650 0.000110480 16 1 0.000175953 -0.000109324 -0.000622341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690057 RMS 0.000263866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000045152 Magnitude of corrector gradient = 0.0007591138 Magnitude of analytic gradient = 0.0018281171 Magnitude of difference = 0.0016123115 Angle between gradients (degrees)= 61.6323 Pt 38 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003533 at pt 163 Maximum DWI gradient std dev = 1.195477901 at pt 204 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539543 0.034512 0.273542 2 1 0 -1.761146 -0.034179 1.324602 3 1 0 -1.756069 1.180381 -1.462303 4 1 0 -2.531965 1.860834 0.041547 5 6 0 -1.963489 1.072597 -0.414244 6 6 0 -0.722733 -1.102149 -0.286779 7 1 0 -1.197077 -2.045744 -0.032585 8 1 0 -0.681255 -1.036977 -1.368642 9 6 0 1.539565 0.034485 -0.273529 10 1 0 1.761243 -0.034238 -1.324549 11 1 0 0.681240 -1.036991 1.368642 12 1 0 1.197052 -2.045764 0.032588 13 6 0 0.722722 -1.102161 0.286780 14 6 0 1.963478 1.072583 0.414231 15 1 0 2.531993 1.860801 -0.041546 16 1 0 1.755983 1.180403 1.462248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076361 0.000000 3 H 2.091185 3.040069 0.000000 4 H 2.091453 2.414842 1.823896 0.000000 5 C 1.315446 2.071106 1.073810 1.073419 0.000000 6 C 1.507693 2.194405 2.767595 3.487175 2.507039 7 H 2.130366 2.491290 3.572736 4.129016 3.233744 8 H 2.140447 3.070070 2.465902 3.716325 2.646752 9 C 3.127330 3.667892 3.686118 4.473498 3.656345 10 H 3.667944 4.407406 3.723676 4.887654 3.990911 11 H 2.698007 2.640610 4.344130 4.525843 3.824086 12 H 3.445948 3.803513 4.622081 5.400662 4.462381 13 C 2.531807 2.896077 3.796537 4.408227 3.526575 14 C 3.656302 3.990804 4.167497 4.579218 4.013407 15 H 4.473480 4.887571 4.568260 5.064640 4.579249 16 H 3.685998 3.723487 4.570285 4.568137 4.167411 6 7 8 9 10 6 C 0.000000 7 H 1.086273 0.000000 8 H 1.084617 1.751779 0.000000 9 C 2.531818 3.445957 2.698025 0.000000 10 H 2.896124 3.803549 2.640686 1.076340 0.000000 11 H 2.171591 2.551294 3.057632 2.140446 3.070049 12 H 2.162863 2.395016 2.551300 2.130365 2.491258 13 C 1.555091 2.162862 2.171594 1.507694 2.194395 14 C 3.526557 4.462367 3.824067 1.315433 2.071065 15 H 4.408226 5.400661 4.525844 2.091450 2.414814 16 H 3.796468 4.622025 4.344058 2.091145 3.040003 11 12 13 14 15 11 H 0.000000 12 H 1.751778 0.000000 13 C 1.084617 1.086273 0.000000 14 C 2.646760 3.233751 2.507036 0.000000 15 H 3.716331 4.129021 3.487177 1.073420 0.000000 16 H 2.465902 3.572741 2.767571 1.073787 1.823878 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3136166 2.3988332 1.8721880 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9739798857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000116 0.000000 Rot= 1.000000 0.000003 0.000266 -0.000001 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691247902 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028256 0.000253139 -0.000405601 2 1 0.000021262 0.000006002 0.000482406 3 1 -0.000005756 -0.000020322 -0.000449319 4 1 0.000038880 -0.000044045 0.000058278 5 6 -0.000326590 -0.000276912 0.000115960 6 6 -0.000049089 0.000088883 -0.000006782 7 1 -0.000003550 0.000006248 0.000009947 8 1 -0.000000819 -0.000012264 -0.000000225 9 6 0.000023118 0.000241248 0.000406349 10 1 -0.000019792 0.000002980 -0.000498695 11 1 0.000000657 -0.000012324 0.000000401 12 1 0.000003730 0.000006276 -0.000009979 13 6 0.000049819 0.000089186 0.000007576 14 6 0.000331743 -0.000266207 -0.000118327 15 1 -0.000039334 -0.000044848 -0.000059121 16 1 0.000003977 -0.000017040 0.000467130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498695 RMS 0.000192757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000046665 Magnitude of corrector gradient = 0.0007409518 Magnitude of analytic gradient = 0.0013354629 Magnitude of difference = 0.0012215125 Angle between gradients (degrees)= 64.8720 Pt 38 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002537 at pt 179 Maximum DWI gradient std dev = 1.016712390 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538092 0.034870 0.274474 2 1 0 -1.754743 -0.031625 1.328244 3 1 0 -1.758667 1.178267 -1.463925 4 1 0 -2.526172 1.862636 0.044375 5 6 0 -1.961920 1.072646 -0.413463 6 6 0 -0.722980 -1.102533 -0.286635 7 1 0 -1.197418 -2.046019 -0.032237 8 1 0 -0.681797 -1.037298 -1.368508 9 6 0 1.538039 0.034885 -0.274504 10 1 0 1.754500 -0.031535 -1.328373 11 1 0 0.681795 -1.037286 1.368505 12 1 0 1.197410 -2.046011 0.032229 13 6 0 0.722966 -1.102528 0.286633 14 6 0 1.961987 1.072609 0.413496 15 1 0 2.526173 1.862626 -0.044375 16 1 0 1.758924 1.178148 1.464062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077865 0.000000 3 H 2.092376 3.043035 0.000000 4 H 2.090448 2.414880 1.825485 0.000000 5 C 1.315243 2.072650 1.075146 1.073350 0.000000 6 C 1.507626 2.195271 2.767798 3.486158 2.506484 7 H 2.130781 2.493853 3.572219 4.129048 3.233553 8 H 2.140601 3.071655 2.465255 3.715855 2.646260 9 C 3.124734 3.662737 3.686505 4.467681 3.653214 10 H 3.662608 4.401410 3.718110 4.878164 3.983474 11 H 2.697096 2.636228 4.345940 4.522602 3.823147 12 H 3.445536 3.801659 4.623076 5.398401 4.461617 13 C 2.531049 2.893239 3.798024 4.405427 3.525639 14 C 3.653325 3.983739 4.168830 4.572085 4.010101 15 H 4.467730 4.878372 4.565449 5.053124 4.572010 16 H 3.686804 3.718582 4.576741 4.565751 4.169043 6 7 8 9 10 6 C 0.000000 7 H 1.086267 0.000000 8 H 1.084619 1.751857 0.000000 9 C 2.531022 3.445515 2.697052 0.000000 10 H 2.893123 3.801570 2.636041 1.077919 0.000000 11 H 2.171898 2.551678 3.057879 2.140603 3.071707 12 H 2.163266 2.395695 2.551662 2.130783 2.493932 13 C 1.555441 2.163268 2.171890 1.507622 2.195298 14 C 3.525687 4.461654 3.823197 1.315275 2.072750 15 H 4.405434 5.398405 4.522605 2.090456 2.414949 16 H 3.798196 4.623215 4.346121 2.092475 3.043197 11 12 13 14 15 11 H 0.000000 12 H 1.751861 0.000000 13 C 1.084619 1.086268 0.000000 14 C 2.646241 3.233532 2.506489 0.000000 15 H 3.715838 4.129034 3.486153 1.073349 0.000000 16 H 2.465256 3.572205 2.767857 1.075204 1.825531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3100183 2.4022907 1.8743419 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9976925175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 0.000159 0.000000 Rot= 1.000000 -0.000008 -0.000338 0.000001 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691247681 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218081 0.000013066 0.000548241 2 1 0.000114908 0.000102066 -0.000629824 3 1 -0.000159956 -0.000085706 0.000566987 4 1 -0.000063040 0.000056719 -0.000108615 5 6 -0.000399063 -0.000043540 -0.000643444 6 6 0.000001239 -0.000045723 0.000177228 7 1 0.000000691 0.000005234 0.000023307 8 1 -0.000021148 -0.000003843 0.000014513 9 6 -0.000205659 0.000041957 -0.000550420 10 1 -0.000118249 0.000109303 0.000670082 11 1 0.000021549 -0.000003693 -0.000014948 12 1 -0.000001141 0.000005161 -0.000023228 13 6 -0.000003023 -0.000046508 -0.000179252 14 6 0.000386667 -0.000069495 0.000649496 15 1 0.000064073 0.000058560 0.000110844 16 1 0.000164070 -0.000093557 -0.000610966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670082 RMS 0.000274408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000056620 Magnitude of corrector gradient = 0.0007677016 Magnitude of analytic gradient = 0.0019011552 Magnitude of difference = 0.0016605541 Angle between gradients (degrees)= 60.2988 Pt 38 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003896 at pt 167 Maximum DWI gradient std dev = 1.226353883 at pt 204 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539270 0.034605 0.273662 2 1 0 -1.760314 -0.033772 1.324811 3 1 0 -1.756534 1.180153 -1.462342 4 1 0 -2.531517 1.861100 0.041679 5 6 0 -1.963441 1.072627 -0.414202 6 6 0 -0.722757 -1.102237 -0.286704 7 1 0 -1.197164 -2.045763 -0.032369 8 1 0 -0.681400 -1.037149 -1.368577 9 6 0 1.539390 0.034525 -0.273594 10 1 0 1.760859 -0.034029 -1.324520 11 1 0 0.681366 -1.037196 1.368581 12 1 0 1.197114 -2.045818 0.032386 13 6 0 0.722749 -1.102270 0.286708 14 6 0 1.963331 1.072644 0.414130 15 1 0 2.531584 1.861036 -0.041675 16 1 0 1.755998 1.180362 1.462034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076314 0.000000 3 H 2.091218 3.040041 0.000000 4 H 2.091519 2.414896 1.823833 0.000000 5 C 1.315510 2.071122 1.073764 1.073418 0.000000 6 C 1.507686 2.194340 2.767693 3.487236 2.507107 7 H 2.130405 2.491423 3.572710 4.129112 3.233780 8 H 2.140455 3.070043 2.465995 3.716396 2.646812 9 C 3.126921 3.667098 3.686285 4.473037 3.656125 10 H 3.667390 4.406543 3.723612 4.886973 3.990461 11 H 2.697931 2.640185 4.344435 4.525860 3.824222 12 H 3.445893 3.803298 4.622244 5.400628 4.462426 13 C 2.531676 2.895677 3.796771 4.408157 3.526622 14 C 3.655882 3.989866 4.167745 4.578651 4.013187 15 H 4.472934 4.886509 4.568354 5.063787 4.578822 16 H 3.685618 3.722553 4.570542 4.567669 4.167264 6 7 8 9 10 6 C 0.000000 7 H 1.086273 0.000000 8 H 1.084617 1.751790 0.000000 9 C 2.531740 3.445942 2.698032 0.000000 10 H 2.895942 3.803502 2.640610 1.076194 0.000000 11 H 2.171581 2.551224 3.057641 2.140451 3.069926 12 H 2.162885 2.395154 2.551260 2.130400 2.491245 13 C 1.555085 2.162881 2.171599 1.507694 2.194281 14 C 3.526520 4.462348 3.824117 1.315439 2.070899 15 H 4.408148 5.400623 4.525860 2.091502 2.414742 16 H 3.796389 4.621935 4.344033 2.090997 3.039680 11 12 13 14 15 11 H 0.000000 12 H 1.751779 0.000000 13 C 1.084618 1.086271 0.000000 14 C 2.646854 3.233824 2.507095 0.000000 15 H 3.716434 4.129141 3.487248 1.073421 0.000000 16 H 2.465995 3.572741 2.767562 1.073636 1.823730 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3130965 2.3992057 1.8723416 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9778751948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000136 0.000000 Rot= 1.000000 0.000018 0.000303 -0.000003 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691247726 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055012 0.000325290 -0.000478735 2 1 0.000008698 0.000005023 0.000515319 3 1 0.000003189 -0.000022723 -0.000482628 4 1 0.000033099 -0.000050331 0.000063612 5 6 -0.000300637 -0.000342846 0.000187880 6 6 -0.000050619 0.000094827 -0.000007746 7 1 -0.000004124 0.000007660 0.000011944 8 1 -0.000001616 -0.000012915 0.000000421 9 6 0.000027284 0.000260891 0.000484107 10 1 -0.000000525 -0.000011541 -0.000605489 11 1 0.000000705 -0.000013256 0.000000556 12 1 0.000005124 0.000007813 -0.000012124 13 6 0.000054537 0.000096576 0.000012183 14 6 0.000328521 -0.000284964 -0.000202117 15 1 -0.000035547 -0.000054757 -0.000068403 16 1 -0.000013076 -0.000004748 0.000581221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605489 RMS 0.000221724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000053977 Magnitude of corrector gradient = 0.0007430768 Magnitude of analytic gradient = 0.0015361485 Magnitude of difference = 0.0014528896 Angle between gradients (degrees)= 69.4593 Pt 38 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002692 at pt 179 Maximum DWI gradient std dev = 1.040737187 at pt 274 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538101 0.034830 0.274437 2 1 0 -1.754821 -0.031647 1.328070 3 1 0 -1.758337 1.178352 -1.463636 4 1 0 -2.525804 1.862791 0.044534 5 6 0 -1.961670 1.072718 -0.413315 6 6 0 -0.723001 -1.102617 -0.286623 7 1 0 -1.197418 -2.046099 -0.032191 8 1 0 -0.681821 -1.037427 -1.368497 9 6 0 1.537815 0.034972 -0.274599 10 1 0 1.753518 -0.031093 -1.328769 11 1 0 0.681863 -1.037336 1.368484 12 1 0 1.197465 -2.046008 0.032147 13 6 0 0.722981 -1.102563 0.286612 14 6 0 1.961974 1.072609 0.413490 15 1 0 2.525716 1.862852 -0.044537 16 1 0 1.759662 1.177793 1.464376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077743 0.000000 3 H 2.092138 3.042652 0.000000 4 H 2.090419 2.414700 1.825386 0.000000 5 C 1.315151 2.072397 1.075024 1.073353 0.000000 6 C 1.507635 2.195191 2.767688 3.486173 2.506478 7 H 2.130810 2.493797 3.572220 4.129154 3.233629 8 H 2.140604 3.071546 2.465283 3.715938 2.646337 9 C 3.124533 3.662573 3.685885 4.467188 3.652747 10 H 3.661880 4.400821 3.716728 4.877022 3.982345 11 H 2.697170 2.636375 4.345659 4.522467 3.823010 12 H 3.445565 3.801718 4.622838 5.398295 4.461504 13 C 2.531068 2.893267 3.797747 4.405284 3.525492 14 C 3.653334 3.983768 4.168393 4.571725 4.009812 15 H 4.467440 4.878132 4.564591 5.052305 4.571318 16 H 3.687488 3.719263 4.577070 4.566223 4.169542 6 7 8 9 10 6 C 0.000000 7 H 1.086263 0.000000 8 H 1.084618 1.751849 0.000000 9 C 2.530917 3.445449 2.696931 0.000000 10 H 2.892642 3.801235 2.635368 1.078037 0.000000 11 H 2.171931 2.551704 3.057892 2.140612 3.071830 12 H 2.163283 2.395748 2.551618 2.130823 2.494227 13 C 1.555462 2.163291 2.171888 1.507614 2.195338 14 C 3.525743 4.461697 3.823269 1.315321 2.072939 15 H 4.405312 5.398313 4.522476 2.090460 2.415071 16 H 3.798669 4.623583 4.346632 2.092676 3.043534 11 12 13 14 15 11 H 0.000000 12 H 1.751874 0.000000 13 C 1.084617 1.086267 0.000000 14 C 2.646236 3.233523 2.506507 0.000000 15 H 3.715846 4.129082 3.486145 1.073349 0.000000 16 H 2.465287 3.572147 2.768007 1.075339 1.825641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3096593 2.4025891 1.8744777 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0007316537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000001 0.000147 0.000000 Rot= 1.000000 -0.000043 -0.000325 0.000006 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691247386 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273660 -0.000061404 0.000569191 2 1 0.000100900 0.000081607 -0.000539277 3 1 -0.000146414 -0.000063917 0.000474518 4 1 -0.000062703 0.000049789 -0.000104521 5 6 -0.000445418 0.000027354 -0.000657042 6 6 -0.000002449 -0.000043380 0.000175884 7 1 -0.000001449 0.000005137 0.000025050 8 1 -0.000020588 -0.000004666 0.000012185 9 6 -0.000207110 0.000094337 -0.000583012 10 1 -0.000119151 0.000120823 0.000758992 11 1 0.000022800 -0.000003817 -0.000014553 12 1 -0.000001009 0.000004746 -0.000024607 13 6 -0.000007153 -0.000047671 -0.000186961 14 6 0.000378954 -0.000112334 0.000691835 15 1 0.000068258 0.000059817 0.000116871 16 1 0.000168871 -0.000106423 -0.000714553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758992 RMS 0.000284519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000063818 Magnitude of corrector gradient = 0.0007725315 Magnitude of analytic gradient = 0.0019712040 Magnitude of difference = 0.0017251019 Angle between gradients (degrees)= 60.3544 Pt 38 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004094 at pt 167 Maximum DWI gradient std dev = 1.235368427 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538954 0.034758 0.273837 2 1 0 -1.758979 -0.033180 1.325466 3 1 0 -1.757771 1.179640 -1.462974 4 1 0 -2.531294 1.861254 0.041723 5 6 0 -1.963662 1.072570 -0.414332 6 6 0 -0.722760 -1.102216 -0.286675 7 1 0 -1.197247 -2.045687 -0.032268 8 1 0 -0.681494 -1.037120 -1.368549 9 6 0 1.539592 0.034394 -0.273475 10 1 0 1.761906 -0.034485 -1.323903 11 1 0 0.681355 -1.037341 1.368572 12 1 0 1.197071 -2.045926 0.032363 13 6 0 0.722762 -1.102355 0.286694 14 6 0 1.963026 1.072745 0.413947 15 1 0 2.531576 1.861023 -0.041699 16 1 0 1.754841 1.180840 1.461324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076546 0.000000 3 H 2.091685 3.040778 0.000000 4 H 2.091579 2.415233 1.824020 0.000000 5 C 1.315677 2.071588 1.074014 1.073413 0.000000 6 C 1.507665 2.194444 2.767994 3.487233 2.507155 7 H 2.130425 2.491820 3.572651 4.129085 3.233711 8 H 2.140465 3.070275 2.466031 3.716343 2.646748 9 C 3.126819 3.666299 3.687695 4.473129 3.656561 10 H 3.667867 4.406336 3.725797 4.887773 3.991584 11 H 2.697706 2.639210 4.345341 4.525870 3.824472 12 H 3.445778 3.802827 4.622920 5.400634 4.462598 13 C 2.531511 2.895034 3.797615 4.408159 3.526841 14 C 3.655259 3.988391 4.168763 4.578123 4.013094 15 H 4.472586 4.885285 4.569770 5.063557 4.579048 16 H 3.684117 3.720112 4.570553 4.566090 4.166182 6 7 8 9 10 6 C 0.000000 7 H 1.086277 0.000000 8 H 1.084616 1.751815 0.000000 9 C 2.531856 3.446041 2.698249 0.000000 10 H 2.896456 3.803924 2.641491 1.075903 0.000000 11 H 2.171541 2.551129 3.057645 2.140445 3.069647 12 H 2.162897 2.395190 2.551323 2.130396 2.490861 13 C 1.555084 2.162878 2.171640 1.507713 2.194127 14 C 3.526298 4.462180 3.823913 1.315302 2.070394 15 H 4.408118 5.400610 4.525879 2.091489 2.414413 16 H 3.795570 4.621267 4.343185 2.090502 3.038841 11 12 13 14 15 11 H 0.000000 12 H 1.751759 0.000000 13 C 1.084620 1.086268 0.000000 14 C 2.646971 3.233945 2.507092 0.000000 15 H 3.716543 4.129241 3.487300 1.073426 0.000000 16 H 2.466030 3.572822 2.767296 1.073323 1.823470 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3129078 2.3993225 1.8723854 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9788100480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= -0.000001 -0.000143 0.000001 Rot= 1.000000 0.000097 0.000315 -0.000014 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691247091 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119992 0.000483979 -0.000491661 2 1 0.000021411 0.000038421 0.000339398 3 1 -0.000013052 -0.000060261 -0.000290765 4 1 0.000027530 -0.000043002 0.000056077 5 6 -0.000237167 -0.000486087 0.000182665 6 6 -0.000043499 0.000093007 0.000001080 7 1 -0.000002052 0.000007774 0.000011804 8 1 -0.000003589 -0.000012429 0.000002877 9 6 -0.000027234 0.000140939 0.000523209 10 1 0.000022568 -0.000050198 -0.000823695 11 1 -0.000001342 -0.000014289 0.000002357 12 1 0.000007420 0.000008587 -0.000012769 13 6 0.000064342 0.000102444 0.000022801 14 6 0.000385377 -0.000177978 -0.000261687 15 1 -0.000040595 -0.000066776 -0.000082051 16 1 -0.000040126 0.000035867 0.000820362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823695 RMS 0.000248635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000065337 Magnitude of corrector gradient = 0.0007504051 Magnitude of analytic gradient = 0.0017225913 Magnitude of difference = 0.0016530934 Angle between gradients (degrees)= 72.0276 Pt 38 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003083 at pt 181 Maximum DWI gradient std dev = 1.053114007 at pt 274 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538698 0.034486 0.274096 2 1 0 -1.757530 -0.032864 1.326611 3 1 0 -1.755575 1.179513 -1.462075 4 1 0 -2.525969 1.862642 0.044554 5 6 0 -1.960996 1.072936 -0.412917 6 6 0 -0.723014 -1.102756 -0.286653 7 1 0 -1.197272 -2.046329 -0.032298 8 1 0 -0.681693 -1.037635 -1.368529 9 6 0 1.537250 0.035253 -0.274926 10 1 0 1.750880 -0.029984 -1.330199 11 1 0 0.681965 -1.037148 1.368473 12 1 0 1.197596 -2.045830 0.032084 13 6 0 0.722969 -1.102464 0.286606 14 6 0 1.962482 1.072468 0.413804 15 1 0 2.525400 1.863071 -0.044597 16 1 0 1.762282 1.176738 1.465870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077131 0.000000 3 H 2.091031 3.040828 0.000000 4 H 2.090346 2.413941 1.824857 0.000000 5 C 1.314801 2.071268 1.074378 1.073364 0.000000 6 C 1.507680 2.194884 2.767047 3.486249 2.506427 7 H 2.130784 2.492903 3.572398 4.129334 3.233877 8 H 2.140588 3.070956 2.465303 3.716149 2.646568 9 C 3.124561 3.664033 3.682573 4.466672 3.651513 10 H 3.660498 4.400862 3.711536 4.874773 3.979429 11 H 2.697666 2.638460 4.343638 4.522431 3.822440 12 H 3.445807 3.802709 4.621316 5.398263 4.461101 13 C 2.531392 2.894569 3.795851 4.405228 3.524962 14 C 3.654476 3.986661 4.165853 4.572408 4.009632 15 H 4.467906 4.880397 4.561058 5.052156 4.570309 16 H 3.690737 3.724461 4.576919 4.569431 4.171740 6 7 8 9 10 6 C 0.000000 7 H 1.086254 0.000000 8 H 1.084621 1.751799 0.000000 9 C 2.530611 3.445209 2.696435 0.000000 10 H 2.891363 3.800237 2.633295 1.078654 0.000000 11 H 2.172029 2.551889 3.057898 2.140634 3.072424 12 H 2.163267 2.395733 2.551450 2.130851 2.495110 13 C 1.555471 2.163309 2.171807 1.507572 2.195649 14 C 3.526206 4.462057 3.823730 1.315670 2.074059 15 H 4.405328 5.398320 4.522427 2.090553 2.415846 16 H 3.800543 4.625109 4.348595 2.093800 3.045375 11 12 13 14 15 11 H 0.000000 12 H 1.751927 0.000000 13 C 1.084612 1.086274 0.000000 14 C 2.646053 3.233349 2.506572 0.000000 15 H 3.715681 4.128977 3.486094 1.073340 0.000000 16 H 2.465332 3.572053 2.768682 1.076009 1.826174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3094736 2.4026878 1.8745084 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0009363919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000003 0.000137 -0.000002 Rot= 1.000000 -0.000219 -0.000316 0.000031 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691244361 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419531 -0.000377400 0.000541741 2 1 0.000060041 -0.000001777 -0.000082131 3 1 -0.000094898 0.000025827 -0.000018033 4 1 -0.000048334 0.000028170 -0.000076577 5 6 -0.000592020 0.000310988 -0.000594089 6 6 -0.000023060 -0.000034084 0.000154280 7 1 -0.000006639 0.000005624 0.000025453 8 1 -0.000015585 -0.000006522 0.000007045 9 6 -0.000081418 0.000419074 -0.000622060 10 1 -0.000154674 0.000199942 0.001217837 11 1 0.000027160 -0.000002009 -0.000019237 12 1 -0.000006016 0.000003643 -0.000023174 13 6 -0.000025998 -0.000056275 -0.000211452 14 6 0.000253702 -0.000403008 0.000782832 15 1 0.000077038 0.000080460 0.000140887 16 1 0.000211172 -0.000192653 -0.001223318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223318 RMS 0.000356035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000110025 Magnitude of corrector gradient = 0.0008046491 Magnitude of analytic gradient = 0.0024666849 Magnitude of difference = 0.0022687653 Angle between gradients (degrees)= 66.4715 Pt 38 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005921 at pt -1 Maximum DWI gradient std dev = 1.236736347 at pt 270 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537774 0.035247 0.274610 2 1 0 -1.753641 -0.031040 1.328532 3 1 0 -1.762582 1.177607 -1.465796 4 1 0 -2.530030 1.861853 0.042199 5 6 0 -1.964259 1.072370 -0.414726 6 6 0 -0.722810 -1.102131 -0.286629 7 1 0 -1.197542 -2.045445 -0.032029 8 1 0 -0.681866 -1.036884 -1.368503 9 6 0 1.540457 0.033826 -0.273048 10 1 0 1.766345 -0.036512 -1.321617 11 1 0 0.681220 -1.037761 1.368548 12 1 0 1.196861 -2.046330 0.032398 13 6 0 0.722780 -1.102641 0.286660 14 6 0 1.961597 1.073170 0.413105 15 1 0 2.531465 1.860869 -0.041942 16 1 0 1.749868 1.182842 1.458531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077842 0.000000 3 H 2.093929 3.044532 0.000000 4 H 2.091668 2.416707 1.825163 0.000000 5 C 1.316320 2.073842 1.075405 1.073388 0.000000 6 C 1.507576 2.195129 2.769254 3.487029 2.507202 7 H 2.130508 2.493631 3.572536 4.128923 3.233431 8 H 2.140528 3.071549 2.466046 3.715974 2.646351 9 C 3.126569 3.663379 3.693366 4.473246 3.658098 10 H 3.670190 4.406089 3.734729 4.891076 3.996183 11 H 2.696661 2.635078 4.348969 4.525383 3.825085 12 H 3.445266 3.800897 4.625652 5.400344 4.463059 13 C 2.530817 2.892488 3.801007 4.407806 3.527434 14 C 3.652679 3.982497 4.172611 4.575403 4.012187 15 H 4.471220 4.880538 4.575265 5.062195 4.579545 16 H 3.677938 3.710119 4.570451 4.559011 4.161253 6 7 8 9 10 6 C 0.000000 7 H 1.086293 0.000000 8 H 1.084612 1.751935 0.000000 9 C 2.532382 3.446462 2.699105 0.000000 10 H 2.898730 3.805716 2.645125 1.074928 0.000000 11 H 2.171418 2.550841 3.057687 2.140426 3.068711 12 H 2.162967 2.395270 2.551690 2.130354 2.489385 13 C 1.555117 2.162886 2.171846 1.507789 2.193676 14 C 3.525281 4.461397 3.822873 1.314686 2.068521 15 H 4.407896 5.400452 4.525731 2.091314 2.413096 16 H 3.792205 4.618531 4.339658 2.088648 3.035838 11 12 13 14 15 11 H 0.000000 12 H 1.751684 0.000000 13 C 1.084629 1.086256 0.000000 14 C 2.647313 3.234354 2.506953 0.000000 15 H 3.716846 4.129516 3.487365 1.073446 0.000000 16 H 2.466005 3.573125 2.766157 1.072274 1.822645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3119689 2.4000097 1.8727301 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9819642369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000000 -0.000143 0.000005 Rot= 1.000000 0.000432 0.000267 -0.000060 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691237336 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345732 0.001079197 -0.000337497 2 1 0.000105270 0.000197536 -0.000630073 3 1 -0.000109536 -0.000232141 0.000771548 4 1 0.000006963 0.000010388 -0.000000705 5 6 -0.000015051 -0.001017236 -0.000068327 6 6 -0.000009130 0.000060908 0.000068705 7 1 0.000009844 0.000006469 0.000007759 8 1 -0.000013694 -0.000007779 0.000016682 9 6 -0.000281910 -0.000418319 0.000535886 10 1 0.000093022 -0.000195423 -0.001559944 11 1 -0.000009621 -0.000017167 0.000006743 12 1 0.000014095 0.000009832 -0.000012054 13 6 0.000099099 0.000104175 0.000038790 14 6 0.000650956 0.000325793 -0.000344346 15 1 -0.000064763 -0.000099263 -0.000120505 16 1 -0.000129812 0.000193029 0.001627337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627337 RMS 0.000455973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000226330 Magnitude of corrector gradient = 0.0008768890 Magnitude of analytic gradient = 0.0031590740 Magnitude of difference = 0.0031194031 Angle between gradients (degrees)= 79.4120 Pt 38 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013073 at pt -1 Maximum DWI gradient std dev = 1.143189119 at pt 268 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540234 0.033728 0.273226 2 1 0 -1.764968 -0.036017 1.322579 3 1 0 -1.748819 1.182509 -1.458132 4 1 0 -2.527946 1.861800 0.043811 5 6 0 -1.959764 1.073456 -0.412141 6 6 0 -0.722883 -1.102909 -0.286663 7 1 0 -1.196888 -2.046640 -0.032467 8 1 0 -0.681228 -1.037978 -1.368544 9 6 0 1.536530 0.035474 -0.275520 10 1 0 1.746504 -0.028512 -1.333138 11 1 0 0.682273 -1.036832 1.368567 12 1 0 1.197759 -2.045651 0.032043 13 6 0 0.723036 -1.102349 0.286710 14 6 0 1.963373 1.072307 0.414442 15 1 0 2.525332 1.863251 -0.044497 16 1 0 1.767305 1.174997 1.469191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075412 0.000000 3 H 2.088255 3.036021 0.000000 4 H 2.090467 2.412279 1.823268 0.000000 5 C 1.314065 2.068364 1.072608 1.073410 0.000000 6 C 1.507808 2.194051 2.765506 3.486684 2.506429 7 H 2.130556 2.490275 3.572752 4.129581 3.234367 8 H 2.140526 3.069293 2.465429 3.716695 2.647171 9 C 3.125317 3.668641 3.675293 4.467371 3.649678 10 H 3.658815 4.402649 3.701281 4.872390 3.974794 11 H 2.699149 2.644377 4.338883 4.523555 3.821596 12 H 3.446533 3.805504 4.617787 5.398998 4.460502 13 C 2.532438 2.898319 3.791453 4.406139 3.524193 14 C 3.657028 3.994199 4.159213 4.575217 4.009270 15 H 4.469556 4.887002 4.553036 5.054050 4.568919 16 H 3.697653 3.736978 4.575194 4.577400 4.176214 6 7 8 9 10 6 C 0.000000 7 H 1.086243 0.000000 8 H 1.084627 1.751686 0.000000 9 C 2.530017 3.444684 2.695450 0.000000 10 H 2.889171 3.798439 2.629479 1.080156 0.000000 11 H 2.172237 2.552225 3.057926 2.140705 3.073842 12 H 2.163146 2.395515 2.551008 2.130831 2.496736 13 C 1.555455 2.163254 2.171628 1.507487 2.196479 14 C 3.526909 4.462601 3.824429 1.316536 2.076745 15 H 4.405411 5.398362 4.522417 2.090901 2.417836 16 H 3.804329 4.628214 4.352621 2.096613 3.049904 11 12 13 14 15 11 H 0.000000 12 H 1.752067 0.000000 13 C 1.084604 1.086295 0.000000 14 C 2.645759 3.233274 2.506767 0.000000 15 H 3.715387 4.128901 3.486079 1.073319 0.000000 16 H 2.465686 3.572443 2.770390 1.077722 1.827444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3091632 2.4024553 1.8742522 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9932318269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= -0.000015 0.000038 -0.000012 Rot= 1.000000 -0.000670 -0.000212 0.000093 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691220001 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000704327 -0.001013401 0.000249265 2 1 -0.000061160 -0.000223660 0.001205731 3 1 0.000079482 0.000254002 -0.001372785 4 1 0.000028142 -0.000041100 0.000035236 5 6 -0.000948190 0.000874609 -0.000277776 6 6 -0.000082552 0.000005488 0.000094032 7 1 -0.000016033 0.000005331 0.000015401 8 1 0.000005383 -0.000012549 -0.000003497 9 6 0.000206455 0.001254930 -0.000721129 10 1 -0.000244136 0.000381648 0.002328035 11 1 0.000035436 0.000005059 -0.000033049 12 1 -0.000021403 -0.000000049 -0.000008724 13 6 -0.000049354 -0.000070154 -0.000264444 14 6 0.000014056 -0.001161483 0.001098516 15 1 0.000059994 0.000140110 0.000169905 16 1 0.000289553 -0.000398780 -0.002514717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514717 RMS 0.000704551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000546748 Magnitude of corrector gradient = 0.0011667975 Magnitude of analytic gradient = 0.0048812754 Magnitude of difference = 0.0047687004 Angle between gradients (degrees)= 77.5911 Pt 38 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000022938 at pt -1 Maximum DWI gradient std dev = 1.233921831 at pt 114 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536828 0.035297 0.275487 2 1 0 -1.747945 -0.029133 1.332492 3 1 0 -1.767138 1.175397 -1.469069 4 1 0 -2.527093 1.862791 0.043532 5 6 0 -1.963694 1.072394 -0.414631 6 6 0 -0.723130 -1.102428 -0.286640 7 1 0 -1.197802 -2.045678 -0.031631 8 1 0 -0.682627 -1.037132 -1.368526 9 6 0 1.540533 0.033688 -0.273071 10 1 0 1.768106 -0.037065 -1.320531 11 1 0 0.681249 -1.038144 1.368348 12 1 0 1.196832 -2.046428 0.031975 13 6 0 0.722690 -1.102825 0.286438 14 6 0 1.960284 1.073482 0.412322 15 1 0 2.530911 1.860939 -0.042217 16 1 0 1.747040 1.183530 1.456585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079805 0.000000 3 H 2.096747 3.049590 0.000000 4 H 2.091450 2.418236 1.827021 0.000000 5 C 1.316833 2.076619 1.077536 1.073340 0.000000 6 C 1.507485 2.196314 2.770664 3.486520 2.507037 7 H 2.130661 2.495986 3.572911 4.129019 3.233520 8 H 2.140687 3.073510 2.466081 3.715578 2.645968 9 C 3.125871 3.660036 3.697918 4.471179 3.657671 10 H 3.670844 4.404680 3.740331 4.890690 3.997234 11 H 2.695642 2.630660 4.352619 4.523717 3.824802 12 H 3.444674 3.799018 4.628003 5.399051 4.462671 13 C 2.529993 2.889824 3.804122 4.406243 3.527001 14 C 3.650527 3.976611 4.176564 4.571167 4.010169 15 H 4.469945 4.875531 4.580295 5.058731 4.578425 16 H 3.673857 3.701469 4.572632 4.552618 4.157325 6 7 8 9 10 6 C 0.000000 7 H 1.086307 0.000000 8 H 1.084611 1.752101 0.000000 9 C 2.532807 3.446815 2.699837 0.000000 10 H 2.900031 3.806888 2.647363 1.074229 0.000000 11 H 2.171497 2.550667 3.057882 2.140431 3.068140 12 H 2.163078 2.395479 2.551950 2.130274 2.488607 13 C 1.555253 2.162967 2.172127 1.507839 2.193419 14 C 3.524747 4.460915 3.822446 1.314202 2.067130 15 H 4.407955 5.400469 4.526007 2.091170 2.412131 16 H 3.790274 4.616781 4.337727 2.087221 3.033590 11 12 13 14 15 11 H 0.000000 12 H 1.751673 0.000000 13 C 1.084634 1.086255 0.000000 14 C 2.647429 3.234403 2.506751 0.000000 15 H 3.716937 4.129503 3.487345 1.073457 0.000000 16 H 2.465670 3.572797 2.765133 1.071479 1.822016 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3098426 2.4015282 1.8735843 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9860109583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000040 -0.000101 0.000021 Rot= 1.000000 0.000788 0.000078 -0.000105 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691212624 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381546 0.001593519 0.000303016 2 1 0.000228473 0.000369586 -0.002077164 3 1 -0.000228781 -0.000411034 0.002379463 4 1 0.000003993 0.000118805 -0.000094341 5 6 0.000024455 -0.001477337 -0.000867214 6 6 0.000004801 -0.000026931 0.000217806 7 1 0.000027151 0.000001045 -0.000005717 8 1 -0.000031029 0.000004390 0.000038315 9 6 -0.000520738 -0.000826703 0.000524833 10 1 0.000150021 -0.000316696 -0.002086495 11 1 -0.000023953 -0.000020456 0.000002607 12 1 0.000014250 0.000006853 -0.000001623 13 6 0.000119581 0.000074617 -0.000026059 14 6 0.000932857 0.000694315 -0.000388919 15 1 -0.000098222 -0.000111190 -0.000154489 16 1 -0.000221313 0.000327218 0.002235981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379463 RMS 0.000771984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000792496 Magnitude of corrector gradient = 0.0014451685 Magnitude of analytic gradient = 0.0053484648 Magnitude of difference = 0.0052849844 Angle between gradients (degrees)= 79.7021 Pt 38 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000027222 at pt -1 Maximum DWI gradient std dev = 1.211014842 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540409 0.033698 0.273173 2 1 0 -1.767092 -0.036655 1.321154 3 1 0 -1.747429 1.183120 -1.456838 4 1 0 -2.529923 1.861233 0.042698 5 6 0 -1.959907 1.073534 -0.412160 6 6 0 -0.722727 -1.102880 -0.286437 7 1 0 -1.196825 -2.046482 -0.031907 8 1 0 -0.681332 -1.038220 -1.368343 9 6 0 1.536713 0.035284 -0.275606 10 1 0 1.746284 -0.028475 -1.333678 11 1 0 0.682748 -1.037245 1.368541 12 1 0 1.197814 -2.045787 0.031570 13 6 0 0.723226 -1.102521 0.286660 14 6 0 1.963282 1.072388 0.414476 15 1 0 2.525781 1.863101 -0.044179 16 1 0 1.768273 1.174590 1.469989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074523 0.000000 3 H 2.087335 3.034053 0.000000 4 H 2.090966 2.412123 1.822290 0.000000 5 C 1.314123 2.067384 1.071685 1.073444 0.000000 6 C 1.507838 2.193601 2.765076 3.487155 2.506631 7 H 2.130323 2.489053 3.572664 4.129522 3.234407 8 H 2.140466 3.068453 2.465511 3.716874 2.647366 9 C 3.125674 3.670142 3.674020 4.469108 3.650063 10 H 3.658987 4.403636 3.699887 4.873535 3.974855 11 H 2.699847 2.646722 4.338035 4.525514 3.822291 12 H 3.446809 3.806614 4.616888 5.400088 4.460747 13 C 2.532828 2.899644 3.790525 4.407531 3.524595 14 C 3.657143 3.995965 4.157338 4.577050 4.009332 15 H 4.470047 4.888963 4.551736 5.056450 4.569488 16 H 3.698835 3.740063 4.574555 4.580734 4.177562 6 7 8 9 10 6 C 0.000000 7 H 1.086251 0.000000 8 H 1.084626 1.751681 0.000000 9 C 2.529940 3.444614 2.695590 0.000000 10 H 2.889130 3.798533 2.629468 1.080510 0.000000 11 H 2.172238 2.551981 3.057981 2.140746 3.074201 12 H 2.163026 2.395480 2.550713 2.130743 2.496852 13 C 1.555384 2.163133 2.171624 1.507482 2.196751 14 C 3.526714 4.462386 3.824539 1.316724 2.077266 15 H 4.405511 5.398406 4.522902 2.091107 2.418364 16 H 3.804863 4.628478 4.353530 2.097318 3.050967 11 12 13 14 15 11 H 0.000000 12 H 1.752125 0.000000 13 C 1.084604 1.086304 0.000000 14 C 2.645857 3.233508 2.506852 0.000000 15 H 3.715448 4.129000 3.486197 1.073311 0.000000 16 H 2.465943 3.572857 2.770853 1.078231 1.827723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3090615 2.4021249 1.8739690 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9870263905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= -0.000052 -0.000021 -0.000025 Rot= 1.000000 -0.000808 -0.000058 0.000097 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691207085 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000627684 -0.000894799 -0.000284044 2 1 -0.000134307 -0.000304705 0.001865284 3 1 0.000203241 0.000330248 -0.002075008 4 1 0.000090995 -0.000087138 0.000126244 5 6 -0.001001857 0.000749350 0.000227375 6 6 -0.000104142 0.000047268 0.000077662 7 1 -0.000014385 0.000003296 -0.000000139 8 1 0.000025591 -0.000017830 -0.000003996 9 6 0.000216622 0.001497124 -0.000793181 10 1 -0.000267974 0.000403086 0.002585723 11 1 0.000036802 0.000009317 -0.000037827 12 1 -0.000028653 -0.000004161 0.000008086 13 6 -0.000008940 -0.000071570 -0.000279518 14 6 0.000080431 -0.001396348 0.001338736 15 1 0.000005241 0.000169145 0.000140776 16 1 0.000273651 -0.000432285 -0.002896173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002896173 RMS 0.000833690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000934622 Magnitude of corrector gradient = 0.0015985296 Magnitude of analytic gradient = 0.0057759766 Magnitude of difference = 0.0056615052 Angle between gradients (degrees)= 77.9199 Pt 38 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000028758 at pt -1 Maximum DWI gradient std dev = 1.227655126 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536805 0.035251 0.275583 2 1 0 -1.746855 -0.028669 1.333337 3 1 0 -1.767992 1.174765 -1.469761 4 1 0 -2.526198 1.863018 0.043933 5 6 0 -1.963310 1.072438 -0.414492 6 6 0 -0.723268 -1.102549 -0.286626 7 1 0 -1.197854 -2.045790 -0.031435 8 1 0 -0.682866 -1.037352 -1.368517 9 6 0 1.540388 0.033696 -0.273207 10 1 0 1.767644 -0.036868 -1.320786 11 1 0 0.681365 -1.038273 1.368273 12 1 0 1.196804 -2.046432 0.031738 13 6 0 0.722664 -1.102870 0.286359 14 6 0 1.960133 1.073496 0.412273 15 1 0 2.530668 1.861003 -0.042286 16 1 0 1.747200 1.183284 1.456574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080301 0.000000 3 H 2.097179 3.050583 0.000000 4 H 2.091241 2.418350 1.827522 0.000000 5 C 1.316763 2.077064 1.078059 1.073319 0.000000 6 C 1.507485 2.196641 2.770814 3.486318 2.506915 7 H 2.130700 2.496554 3.572927 4.129038 3.233574 8 H 2.140737 3.074009 2.466011 3.715513 2.645924 9 C 3.125747 3.659350 3.698534 4.470360 3.657164 10 H 3.670556 4.404105 3.740450 4.889694 3.996492 11 H 2.695683 2.629976 4.353312 4.523254 3.824612 12 H 3.444632 3.798770 4.628242 5.398582 4.462375 13 C 2.529949 2.889394 3.804595 4.405720 3.526700 14 C 3.650372 3.975537 4.177466 4.570141 4.009608 15 H 4.469759 4.874465 4.581166 5.057601 4.577796 16 H 3.673882 3.700329 4.573847 4.551870 4.157050 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084606 1.752127 0.000000 9 C 2.532858 3.446838 2.699945 0.000000 10 H 2.899966 3.806885 2.647308 1.074266 0.000000 11 H 2.171593 2.550636 3.057965 2.140443 3.068201 12 H 2.163087 2.395492 2.551884 2.130252 2.488680 13 C 1.555323 2.162980 2.172193 1.507836 2.193458 14 C 3.524808 4.460909 3.822608 1.314250 2.067234 15 H 4.407997 5.400466 4.526162 2.091179 2.412195 16 H 3.790381 4.616756 4.337923 2.087215 3.033632 11 12 13 14 15 11 H 0.000000 12 H 1.751682 0.000000 13 C 1.084628 1.086255 0.000000 14 C 2.647405 3.234413 2.506742 0.000000 15 H 3.716907 4.129494 3.487324 1.073453 0.000000 16 H 2.465586 3.572696 2.765064 1.071429 1.822007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3092163 2.4019022 1.8738067 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9855212774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000055 -0.000030 0.000025 Rot= 1.000000 0.000810 0.000017 -0.000088 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691207216 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251810 0.001550047 0.000648718 2 1 0.000256823 0.000389171 -0.002435227 3 1 -0.000249794 -0.000421410 0.002770197 4 1 0.000010135 0.000158719 -0.000119583 5 6 -0.000081369 -0.001447754 -0.001235596 6 6 -0.000007247 -0.000059986 0.000264063 7 1 0.000028813 -0.000004069 -0.000011144 8 1 -0.000035156 0.000008724 0.000038154 9 6 -0.000527692 -0.000766017 0.000541005 10 1 0.000152335 -0.000314936 -0.002055036 11 1 -0.000029746 -0.000019211 0.000002964 12 1 0.000013537 0.000003621 0.000003165 13 6 0.000108095 0.000065358 -0.000063300 14 6 0.000950159 0.000623553 -0.000465701 15 1 -0.000102693 -0.000102799 -0.000151962 16 1 -0.000234391 0.000336987 0.002269281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002770197 RMS 0.000830291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000961185 Magnitude of corrector gradient = 0.0016374024 Magnitude of analytic gradient = 0.0057524250 Magnitude of difference = 0.0056540166 Angle between gradients (degrees)= 78.3514 Pt 38 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000028879 at pt -1 Maximum DWI gradient std dev = 1.222460056 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540367 0.033704 0.273225 2 1 0 -1.767371 -0.036756 1.320958 3 1 0 -1.747306 1.183200 -1.456656 4 1 0 -2.530372 1.861110 0.042429 5 6 0 -1.960034 1.073526 -0.412235 6 6 0 -0.722687 -1.102883 -0.286363 7 1 0 -1.196812 -2.046447 -0.031731 8 1 0 -0.681393 -1.038292 -1.368276 9 6 0 1.536785 0.035247 -0.275597 10 1 0 1.746490 -0.028521 -1.333580 11 1 0 0.682877 -1.037379 1.368517 12 1 0 1.197841 -2.045818 0.031424 13 6 0 0.723279 -1.102570 0.286628 14 6 0 1.963226 1.072413 0.414454 15 1 0 2.525899 1.863073 -0.044083 16 1 0 1.768240 1.174558 1.469948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074356 0.000000 3 H 2.087260 3.033782 0.000000 4 H 2.091122 2.412199 1.822089 0.000000 5 C 1.314232 2.067317 1.071493 1.073449 0.000000 6 C 1.507836 2.193507 2.765069 3.487275 2.506716 7 H 2.130271 2.488808 3.572685 4.129514 3.234428 8 H 2.140452 3.068290 2.465564 3.716899 2.647397 9 C 3.125711 3.670370 3.673955 4.469528 3.650265 10 H 3.659115 4.403846 3.700004 4.873977 3.975136 11 H 2.699943 2.647116 4.338013 4.526004 3.822561 12 H 3.446833 3.806798 4.616799 5.400350 4.460865 13 C 2.532861 2.899851 3.790458 4.407865 3.524765 14 C 3.657051 3.996168 4.157087 4.577430 4.009412 15 H 4.470100 4.889259 4.551689 5.057011 4.569739 16 H 3.698726 3.740325 4.574292 4.581182 4.177661 6 7 8 9 10 6 C 0.000000 7 H 1.086253 0.000000 8 H 1.084626 1.751682 0.000000 9 C 2.529954 3.444630 2.695690 0.000000 10 H 2.889248 3.798667 2.629726 1.080449 0.000000 11 H 2.172217 2.551890 3.057984 2.140747 3.074149 12 H 2.162994 2.395486 2.550645 2.130722 2.496746 13 C 1.555357 2.163101 2.171622 1.507487 2.196729 14 C 3.526639 4.462310 3.824554 1.316714 2.077174 15 H 4.405554 5.398433 4.523066 2.091146 2.418348 16 H 3.804745 4.628331 4.353495 2.097267 3.050842 11 12 13 14 15 11 H 0.000000 12 H 1.752129 0.000000 13 C 1.084604 1.086304 0.000000 14 C 2.645893 3.233557 2.506862 0.000000 15 H 3.715480 4.129027 3.486237 1.073313 0.000000 16 H 2.465962 3.572888 2.770830 1.078203 1.827673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3090499 2.4020414 1.8738953 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9860043151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= -0.000058 -0.000005 -0.000026 Rot= 1.000000 -0.000804 -0.000013 0.000081 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691206313 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555483 -0.000782542 -0.000469965 2 1 -0.000147532 -0.000310081 0.001987241 3 1 0.000227925 0.000336242 -0.002219072 4 1 0.000099374 -0.000096622 0.000143496 5 6 -0.000964383 0.000636525 0.000419854 6 6 -0.000103245 0.000059232 0.000073277 7 1 -0.000013880 0.000002895 -0.000002921 8 1 0.000029694 -0.000018404 -0.000003887 9 6 0.000202492 0.001502419 -0.000773969 10 1 -0.000264774 0.000395091 0.002541135 11 1 0.000036202 0.000009560 -0.000037147 12 1 -0.000028687 -0.000005277 0.000011115 13 6 0.000005782 -0.000069568 -0.000275948 14 6 0.000112325 -0.001405201 0.001352358 15 1 -0.000006658 0.000169134 0.000130690 16 1 0.000259883 -0.000423404 -0.002876257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002876257 RMS 0.000840604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000975150 Magnitude of corrector gradient = 0.0016462298 Magnitude of analytic gradient = 0.0058238741 Magnitude of difference = 0.0057105636 Angle between gradients (degrees)= 77.9072 Pt 38 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000029056 at pt -1 Maximum DWI gradient std dev = 1.226391568 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536806 0.035250 0.275591 2 1 0 -1.746645 -0.028566 1.333483 3 1 0 -1.768139 1.174630 -1.469876 4 1 0 -2.525976 1.863078 0.044029 5 6 0 -1.963224 1.072441 -0.414456 6 6 0 -0.723296 -1.102572 -0.286621 7 1 0 -1.197866 -2.045811 -0.031397 8 1 0 -0.682910 -1.037398 -1.368512 9 6 0 1.540354 0.033696 -0.273234 10 1 0 1.767476 -0.036806 -1.320881 11 1 0 0.681391 -1.038308 1.368259 12 1 0 1.196794 -2.046443 0.031692 13 6 0 0.722663 -1.102886 0.286344 14 6 0 1.960104 1.073497 0.412265 15 1 0 2.530553 1.861040 -0.042335 16 1 0 1.747280 1.183216 1.456605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080390 0.000000 3 H 2.097226 3.050732 0.000000 4 H 2.091179 2.418339 1.827618 0.000000 5 C 1.316724 2.077117 1.078152 1.073315 0.000000 6 C 1.507488 2.196695 2.770819 3.486267 2.506879 7 H 2.130713 2.496665 3.572909 4.129041 3.233575 8 H 2.140745 3.074094 2.465982 3.715498 2.645912 9 C 3.125720 3.659205 3.698622 4.470160 3.657047 10 H 3.670448 4.403948 3.740367 4.889403 3.996267 11 H 2.695709 2.629856 4.353424 4.523143 3.824568 12 H 3.444633 3.798726 4.628265 5.398473 4.462308 13 C 2.529954 2.889316 3.804666 4.405600 3.526635 14 C 3.650344 3.975320 4.177616 4.569895 4.009485 15 H 4.469675 4.874208 4.581243 5.057267 4.577597 16 H 3.673941 3.700147 4.574116 4.551736 4.157040 6 7 8 9 10 6 C 0.000000 7 H 1.086304 0.000000 8 H 1.084604 1.752128 0.000000 9 C 2.532864 3.446837 2.699960 0.000000 10 H 2.899913 3.806852 2.647233 1.074299 0.000000 11 H 2.171613 2.550629 3.057979 2.140447 3.068234 12 H 2.163091 2.395491 2.551868 2.130256 2.488729 13 C 1.555342 2.162984 2.172205 1.507835 2.193475 14 C 3.524820 4.460907 3.822639 1.314262 2.067287 15 H 4.407971 5.400437 4.526151 2.091170 2.412216 16 H 3.790437 4.616779 4.338000 2.087237 3.033693 11 12 13 14 15 11 H 0.000000 12 H 1.751682 0.000000 13 C 1.084626 1.086254 0.000000 14 C 2.647404 3.234424 2.506742 0.000000 15 H 3.716906 4.129505 3.487313 1.073451 0.000000 16 H 2.465582 3.572689 2.765070 1.071437 1.822027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3090887 2.4019901 1.8738578 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9857267100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000058 -0.000006 0.000026 Rot= 1.000000 0.000803 0.000004 -0.000079 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691206501 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213243 0.001515100 0.000732769 2 1 0.000261606 0.000391572 -0.002498375 3 1 -0.000254137 -0.000420665 0.002839097 4 1 0.000009465 0.000165699 -0.000125803 5 6 -0.000109639 -0.001417085 -0.001320311 6 6 -0.000009253 -0.000066525 0.000271624 7 1 0.000028603 -0.000005088 -0.000011614 8 1 -0.000035808 0.000009422 0.000037214 9 6 -0.000530433 -0.000752681 0.000529125 10 1 0.000151246 -0.000311960 -0.002029102 11 1 -0.000030441 -0.000018682 0.000003624 12 1 0.000013717 0.000003070 0.000003419 13 6 0.000103922 0.000063358 -0.000069635 14 6 0.000949802 0.000607670 -0.000474775 15 1 -0.000101257 -0.000100282 -0.000149010 16 1 -0.000234149 0.000337078 0.002261754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839097 RMS 0.000838428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000976158 Magnitude of corrector gradient = 0.0016491800 Magnitude of analytic gradient = 0.0058087989 Magnitude of difference = 0.0057004122 Angle between gradients (degrees)= 78.0497 Pt 38 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000029027 at pt -1 Maximum DWI gradient std dev = 1.224957305 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540352 0.033707 0.273236 2 1 0 -1.767418 -0.036772 1.320920 3 1 0 -1.747285 1.183218 -1.456621 4 1 0 -2.530458 1.861089 0.042375 5 6 0 -1.960066 1.073521 -0.412253 6 6 0 -0.722678 -1.102884 -0.286347 7 1 0 -1.196811 -2.046440 -0.031695 8 1 0 -0.681404 -1.038307 -1.368262 9 6 0 1.536797 0.035241 -0.275594 10 1 0 1.746549 -0.028538 -1.333541 11 1 0 0.682902 -1.037408 1.368512 12 1 0 1.197848 -2.045825 0.031395 13 6 0 0.723289 -1.102581 0.286621 14 6 0 1.963216 1.072418 0.414449 15 1 0 2.525920 1.863072 -0.044064 16 1 0 1.768213 1.174564 1.469921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074322 0.000000 3 H 2.087247 3.033729 0.000000 4 H 2.091155 2.412215 1.822047 0.000000 5 C 1.314256 2.067306 1.071454 1.073450 0.000000 6 C 1.507835 2.193487 2.765072 3.487300 2.506735 7 H 2.130262 2.488760 3.572692 4.129513 3.234431 8 H 2.140449 3.068256 2.465579 3.716906 2.647404 9 C 3.125710 3.670406 3.673944 4.469608 3.650309 10 H 3.659142 4.403884 3.700050 4.874076 3.975210 11 H 2.699958 2.647188 4.338013 4.526103 3.822620 12 H 3.446836 3.806832 4.616786 5.400404 4.460893 13 C 2.532864 2.899886 3.790449 4.407932 3.524803 14 C 3.657028 3.996201 4.157042 4.577505 4.009436 15 H 4.470103 4.889308 4.551681 5.057117 4.569794 16 H 3.698677 3.740351 4.574216 4.581243 4.177661 6 7 8 9 10 6 C 0.000000 7 H 1.086254 0.000000 8 H 1.084625 1.751681 0.000000 9 C 2.529955 3.444633 2.695708 0.000000 10 H 2.889276 3.798697 2.629790 1.080423 0.000000 11 H 2.172211 2.551871 3.057983 2.140747 3.074126 12 H 2.162988 2.395489 2.550631 2.130719 2.496712 13 C 1.555350 2.163094 2.171620 1.507488 2.196715 14 C 3.526625 4.462297 3.824557 1.316712 2.077141 15 H 4.405563 5.398440 4.523099 2.091157 2.418338 16 H 3.804707 4.628292 4.353471 2.097245 3.050791 11 12 13 14 15 11 H 0.000000 12 H 1.752129 0.000000 13 C 1.084604 1.086304 0.000000 14 C 2.645904 3.233568 2.506867 0.000000 15 H 3.715490 4.129037 3.486248 1.073314 0.000000 16 H 2.465969 3.572895 2.770822 1.078185 1.827652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3090491 2.4020259 1.8738801 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9859025447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= -0.000059 0.000000 -0.000026 Rot= 1.000000 -0.000801 -0.000003 0.000078 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691206306 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538069 -0.000758505 -0.000509807 2 1 -0.000150066 -0.000310861 0.002012212 3 1 0.000232350 0.000336811 -0.002248666 4 1 0.000100294 -0.000098880 0.000146903 5 6 -0.000953601 0.000612821 0.000461339 6 6 -0.000102856 0.000061869 0.000071742 7 1 -0.000013834 0.000002932 -0.000003276 8 1 0.000030363 -0.000018496 -0.000003877 9 6 0.000201844 0.001503045 -0.000761947 10 1 -0.000263356 0.000392902 0.002522433 11 1 0.000036053 0.000009589 -0.000036961 12 1 -0.000028565 -0.000005343 0.000011526 13 6 0.000008654 -0.000068630 -0.000274290 14 6 0.000116482 -0.001405994 0.001347459 15 1 -0.000008457 0.000167916 0.000128465 16 1 0.000256625 -0.000421177 -0.002863254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863254 RMS 0.000840634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000978322 Magnitude of corrector gradient = 0.0016496683 Magnitude of analytic gradient = 0.0058240799 Magnitude of difference = 0.0057122113 Angle between gradients (degrees)= 77.9488 Pt 38 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000029070 at pt -1 Maximum DWI gradient std dev = 1.226049349 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536803 0.035252 0.275592 2 1 0 -1.746592 -0.028540 1.333515 3 1 0 -1.768172 1.174601 -1.469901 4 1 0 -2.525923 1.863093 0.044052 5 6 0 -1.963206 1.072441 -0.414449 6 6 0 -0.723301 -1.102576 -0.286620 7 1 0 -1.197869 -2.045815 -0.031390 8 1 0 -0.682918 -1.037407 -1.368511 9 6 0 1.540347 0.033696 -0.273239 10 1 0 1.767431 -0.036790 -1.320905 11 1 0 0.681396 -1.038315 1.368257 12 1 0 1.196792 -2.046447 0.031684 13 6 0 0.722664 -1.102890 0.286342 14 6 0 1.960093 1.073498 0.412261 15 1 0 2.530515 1.861053 -0.042352 16 1 0 1.747298 1.183202 1.456613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080408 0.000000 3 H 2.097235 3.050763 0.000000 4 H 2.091165 2.418336 1.827638 0.000000 5 C 1.316715 2.077127 1.078172 1.073314 0.000000 6 C 1.507488 2.196706 2.770820 3.486256 2.506871 7 H 2.130717 2.496691 3.572903 4.129042 3.233573 8 H 2.140746 3.074112 2.465975 3.715495 2.645909 9 C 3.125711 3.659167 3.698643 4.470114 3.657022 10 H 3.670417 4.403905 3.740342 4.889331 3.996212 11 H 2.695713 2.629825 4.353449 4.523117 3.824559 12 H 3.444634 3.798713 4.628273 5.398450 4.462296 13 C 2.529955 2.889295 3.804684 4.405573 3.526623 14 C 3.650331 3.975263 4.177645 4.569834 4.009455 15 H 4.469644 4.874138 4.581247 5.057177 4.577542 16 H 3.673952 3.700101 4.574176 4.551703 4.157040 6 7 8 9 10 6 C 0.000000 7 H 1.086304 0.000000 8 H 1.084604 1.752129 0.000000 9 C 2.532863 3.446836 2.699961 0.000000 10 H 2.899896 3.806841 2.647208 1.074309 0.000000 11 H 2.171618 2.550628 3.057982 2.140448 3.068244 12 H 2.163092 2.395491 2.551865 2.130259 2.488744 13 C 1.555346 2.162986 2.172208 1.507834 2.193479 14 C 3.524818 4.460904 3.822640 1.314262 2.067299 15 H 4.407957 5.400424 4.526137 2.091166 2.412219 16 H 3.790449 4.616786 4.338016 2.087242 3.033709 11 12 13 14 15 11 H 0.000000 12 H 1.751682 0.000000 13 C 1.084626 1.086254 0.000000 14 C 2.647405 3.234428 2.506741 0.000000 15 H 3.716907 4.129510 3.487309 1.073451 0.000000 16 H 2.465582 3.572689 2.765072 1.071442 1.822033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3090590 2.4020137 1.8738713 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9858459311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000058 -0.000001 0.000026 Rot= 1.000000 0.000802 0.000001 -0.000077 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691206372 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204863 0.001506422 0.000751225 2 1 0.000262564 0.000392052 -0.002511560 3 1 -0.000255290 -0.000420582 0.002853634 4 1 0.000009063 0.000166989 -0.000127266 5 6 -0.000115362 -0.001409090 -0.001338830 6 6 -0.000009439 -0.000067869 0.000273192 7 1 0.000028546 -0.000005271 -0.000011627 8 1 -0.000035957 0.000009556 0.000037000 9 6 -0.000532354 -0.000751855 0.000523171 10 1 0.000150917 -0.000311305 -0.002021712 11 1 -0.000030513 -0.000018566 0.000003795 12 1 0.000013785 0.000002985 0.000003384 13 6 0.000103045 0.000062815 -0.000070899 14 6 0.000950241 0.000606497 -0.000473451 15 1 -0.000100688 -0.000099719 -0.000148174 16 1 -0.000233696 0.000336940 0.002258119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853634 RMS 0.000839950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000978167 Magnitude of corrector gradient = 0.0016501177 Magnitude of analytic gradient = 0.0058193422 Magnitude of difference = 0.0057087814 Angle between gradients (degrees)= 77.9864 Pt 38 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000029053 at pt -1 Maximum DWI gradient std dev = 1.225561697 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540348 0.033709 0.273239 2 1 0 -1.767426 -0.036773 1.320912 3 1 0 -1.747282 1.183221 -1.456613 4 1 0 -2.530476 1.861084 0.042363 5 6 0 -1.960073 1.073520 -0.412257 6 6 0 -0.722677 -1.102885 -0.286344 7 1 0 -1.196811 -2.046438 -0.031687 8 1 0 -0.681407 -1.038310 -1.368259 9 6 0 1.536799 0.035239 -0.275594 10 1 0 1.746563 -0.028542 -1.333531 11 1 0 0.682907 -1.037414 1.368511 12 1 0 1.197849 -2.045826 0.031389 13 6 0 0.723291 -1.102583 0.286620 14 6 0 1.963214 1.072420 0.414447 15 1 0 2.525924 1.863073 -0.044060 16 1 0 1.768205 1.174568 1.469913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074314 0.000000 3 H 2.087244 3.033717 0.000000 4 H 2.091162 2.412218 1.822038 0.000000 5 C 1.314261 2.067302 1.071445 1.073451 0.000000 6 C 1.507834 2.193482 2.765072 3.487306 2.506739 7 H 2.130260 2.488750 3.572692 4.129513 3.234431 8 H 2.140448 3.068249 2.465582 3.716907 2.647405 9 C 3.125708 3.670411 3.673943 4.469624 3.650318 10 H 3.659148 4.403890 3.700063 4.874098 3.975228 11 H 2.699961 2.647202 4.338014 4.526123 3.822633 12 H 3.446836 3.806838 4.616784 5.400415 4.460899 13 C 2.532864 2.899893 3.790447 4.407946 3.524812 14 C 3.657022 3.996206 4.157033 4.577521 4.009442 15 H 4.470103 4.889316 4.551680 5.057140 4.569807 16 H 3.698663 3.740352 4.574197 4.581251 4.177659 6 7 8 9 10 6 C 0.000000 7 H 1.086254 0.000000 8 H 1.084625 1.751681 0.000000 9 C 2.529955 3.444633 2.695711 0.000000 10 H 2.889282 3.798704 2.629804 1.080416 0.000000 11 H 2.172210 2.551867 3.057983 2.140747 3.074120 12 H 2.162987 2.395491 2.550628 2.130718 2.496703 13 C 1.555348 2.163093 2.171619 1.507488 2.196711 14 C 3.526623 4.462295 3.824558 1.316712 2.077133 15 H 4.405566 5.398443 4.523107 2.091160 2.418335 16 H 3.804697 4.628283 4.353463 2.097240 3.050777 11 12 13 14 15 11 H 0.000000 12 H 1.752129 0.000000 13 C 1.084604 1.086304 0.000000 14 C 2.645907 3.233570 2.506868 0.000000 15 H 3.715493 4.129040 3.486252 1.073314 0.000000 16 H 2.465972 3.572898 2.770821 1.078180 1.827646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3090489 2.4020230 1.8738769 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9858984756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= -0.000059 0.000000 -0.000026 Rot= 1.000000 -0.000801 -0.000001 0.000077 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691206318 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534337 -0.000753686 -0.000518315 2 1 -0.000150650 -0.000311085 0.002017851 3 1 0.000233241 0.000336906 -0.002255101 4 1 0.000100441 -0.000099410 0.000147657 5 6 -0.000951214 0.000608156 0.000469995 6 6 -0.000102826 0.000062457 0.000071338 7 1 -0.000013822 0.000002957 -0.000003335 8 1 0.000030485 -0.000018523 -0.000003864 9 6 0.000202332 0.001503773 -0.000757911 10 1 -0.000262929 0.000392378 0.002517269 11 1 0.000036016 0.000009589 -0.000036939 12 1 -0.000028538 -0.000005330 0.000011593 13 6 0.000009238 -0.000068325 -0.000273822 14 6 0.000116801 -0.001406608 0.001344983 15 1 -0.000008790 0.000167481 0.000127917 16 1 0.000255878 -0.000420730 -0.002859317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002859317 RMS 0.000840497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000978672 Magnitude of corrector gradient = 0.0016500671 Magnitude of analytic gradient = 0.0058231370 Magnitude of difference = 0.0057117824 Angle between gradients (degrees)= 77.9643 Pt 38 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000029070 at pt -1 Maximum DWI gradient std dev = 1.225950768 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536801 0.035253 0.275593 2 1 0 -1.746578 -0.028533 1.333523 3 1 0 -1.768180 1.174594 -1.469907 4 1 0 -2.525910 1.863097 0.044057 5 6 0 -1.963202 1.072441 -0.414447 6 6 0 -0.723302 -1.102577 -0.286620 7 1 0 -1.197869 -2.045816 -0.031389 8 1 0 -0.682919 -1.037409 -1.368511 9 6 0 1.540345 0.033696 -0.273240 10 1 0 1.767421 -0.036786 -1.320911 11 1 0 0.681397 -1.038317 1.368257 12 1 0 1.196792 -2.046448 0.031683 13 6 0 0.722664 -1.102891 0.286342 14 6 0 1.960090 1.073499 0.412260 15 1 0 2.530504 1.861057 -0.042357 16 1 0 1.747302 1.183199 1.456615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080412 0.000000 3 H 2.097237 3.050770 0.000000 4 H 2.091162 2.418335 1.827643 0.000000 5 C 1.316713 2.077130 1.078176 1.073314 0.000000 6 C 1.507488 2.196709 2.770820 3.486254 2.506870 7 H 2.130718 2.496697 3.572901 4.129041 3.233573 8 H 2.140747 3.074116 2.465974 3.715495 2.645908 9 C 3.125708 3.659156 3.698648 4.470103 3.657017 10 H 3.670409 4.403893 3.740337 4.889314 3.996200 11 H 2.695713 2.629816 4.353456 4.523110 3.824557 12 H 3.444633 3.798710 4.628276 5.398444 4.462293 13 C 2.529955 2.889289 3.804688 4.405567 3.526621 14 C 3.650326 3.975247 4.177651 4.569818 4.009447 15 H 4.469634 4.874119 4.581247 5.057154 4.577528 16 H 3.673953 3.700087 4.574190 4.551694 4.157040 6 7 8 9 10 6 C 0.000000 7 H 1.086304 0.000000 8 H 1.084604 1.752129 0.000000 9 C 2.532863 3.446836 2.699961 0.000000 10 H 2.899891 3.806838 2.647202 1.074311 0.000000 11 H 2.171619 2.550628 3.057983 2.140448 3.068246 12 H 2.163093 2.395491 2.551865 2.130259 2.488748 13 C 1.555348 2.162986 2.172209 1.507834 2.193481 14 C 3.524817 4.460903 3.822639 1.314262 2.067301 15 H 4.407953 5.400421 4.526133 2.091164 2.412220 16 H 3.790452 4.616787 4.338019 2.087243 3.033713 11 12 13 14 15 11 H 0.000000 12 H 1.751682 0.000000 13 C 1.084625 1.086254 0.000000 14 C 2.647405 3.234429 2.506741 0.000000 15 H 3.716907 4.129511 3.487308 1.073451 0.000000 16 H 2.465582 3.572689 2.765073 1.071443 1.822035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3090516 2.4020199 1.8738748 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9858844141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3700.chk" B after Tr= 0.000059 0.000000 0.000026 Rot= 1.000000 0.000801 0.000000 -0.000077 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691206345 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203044 0.001504504 0.000755307 2 1 0.000262756 0.000392157 -0.002514507 3 1 -0.000255577 -0.000420585 0.002856861 4 1 0.000008942 0.000167255 -0.000127609 5 6 -0.000116535 -0.001407283 -0.001342887 6 6 -0.000009436 -0.000068156 0.000273551 7 1 0.000028534 -0.000005307 -0.000011619 8 1 -0.000035992 0.000009584 0.000036955 9 6 -0.000533052 -0.000752043 0.000521334 10 1 0.000150842 -0.000311171 -0.002019867 11 1 -0.000030517 -0.000018540 0.000003835 12 1 0.000013803 0.000002969 0.000003366 13 6 0.000102871 0.000062670 -0.000071177 14 6 0.000950476 0.000606632 -0.000472578 15 1 -0.000100531 -0.000099586 -0.000147957 16 1 -0.000233540 0.000336900 0.002256993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002856861 RMS 0.000840268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000978534 Magnitude of corrector gradient = 0.0016502342 Magnitude of analytic gradient = 0.0058215486 Magnitude of difference = 0.0057105021 Angle between gradients (degrees)= 77.9723 Pt 38 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000029060 at pt -1 Maximum DWI gradient std dev = 1.225717930 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Thu Oct 24 15:31:53 2013. Job cpu time: 0 days 0 hours 10 minutes 23.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1